CAS
93709-60-5 Purity
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93709-60-5 Purity
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2-(4-Methoxy-benzoylamino)-3-methyl-butyric acid
CAS
93709-65-0
Catalog Number
ACM93709650
Category
Other Products
Molecular Weight
250.270440 [g/mol]
Molecular Formula
C13H17NO4
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Specification
Synonyms
ZINC03068347, CID2302919, 93709-65-0
IUPAC Name
(2R)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
Canonical SMILES
CC(C)C(C(=O)O)NC(=O)C1=CC=C(C=C1)OC
InChI Key
GCNXSZNMYYPFGF-LLVKDONJSA-M
Boiling Point
463.1ºC at 760 mmHg
Flash Point
233.8ºC
Exact Mass
251.11600
H-Bond Acceptor
4
H-Bond Donor
1
What is the molecular formula of the compound with PubChem CID 5194692?
The molecular formula is C13H17NO4.
What is the IUPAC name of the compound?
The IUPAC name is 2-[(4-methoxybenzoyl)amino]-3-methylbutanoic acid.
What is the InChI of the compound?
The InChI is InChI=1S/C13H17NO4/c1-8(2)11(13(16)17)14-12(15)9-4-6-10(18-3)7-5-9/h4-8,11H,1-3H3,(H,14,15)(H,16,17).
What is the InChIKey of the compound?
The InChIKey is GCNXSZNMYYPFGF-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES is CC(C)C(C(=O)O)NC(=O)C1=CC=C(C=C1)OC.
What is the molecular weight of the compound?
The molecular weight is 251.28 g/mol.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 2.1.
How many hydrogen bond donor counts does the compound have?
The compound has 2 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 4 hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has 5 rotatable bond counts.
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93709-68-3 Purity
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93709-68-3 Purity
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93713-26-9 Purity
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93713-26-9 Purity
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