(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid

C13H15NO6 — CID 54549450

IUPAC(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid
SMILESCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C(=O)O)cc1
InChIInChI=1S/C13H15NO6/c1-7(12(16)17)10(13(18)19)14-11(15)8-3-5-9(20-2)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7?,10-/m0/s1
InChIKeyZIWCPGBDKIGZQO-MHPPCMCBSA-N
MW281.26 g/mol
LogP0.60
Rot. Bonds6

About (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid

(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid (PubChem CID 54549450) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid
PubChem CID54549450
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid
SMILESCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C(=O)O)cc1
InChIInChI=1S/C13H15NO6/c1-7(12(16)17)10(13(18)19)14-11(15)8-3-5-9(20-2)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7?,10-/m0/s1
InChIKeyZIWCPGBDKIGZQO-MHPPCMCBSA-N
XLogP0.60
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid
CID 25198738
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7613130
2-(4-methoxyphenyl)-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]acetic acid
CID 120530324
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-methoxybenzamide
CID 58343536
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127
N-(1-cyanoethyl)-4-methoxybenzamide
CID 61119459
(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 9138538
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
4-[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 55342319
4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498878

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid?
The IUPAC name of (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid (CID 54549450) is (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid.
What is the SMILES notation for (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid?
The canonical SMILES for (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid is COc1ccc(C(=O)N[C@H](C(=O)O)C(C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid?
The InChIKey is ZIWCPGBDKIGZQO-MHPPCMCBSA-N. The full InChI is InChI=1S/C13H15NO6/c1-7(12(16)17)10(13(18)19)14-11(15)8-3-5-9(20-2)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7?,10-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid?
(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid has a molecular weight of 281.26 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid is sourced from PubChem (CID 54549450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).