4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid

C14H18N2O5 — CID 61242923

IUPAC4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
SMILESCc1cccc(C(=O)NCC(=O)NC(CCO)C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-9-3-2-4-10(7-9)13(19)15-8-12(18)16-11(5-6-17)14(20)21/h2-4,7,11,17H,5-6,8H2,1H3,(H,15,19)(H,16,18)(H,20,21)
InChIKeyLNDZYNOBPSZVSK-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.32
Rot. Bonds7

About 4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid

4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid (PubChem CID 61242923) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
PubChem CID61242923
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
SMILESCc1cccc(C(=O)NCC(=O)NC(CCO)C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-9-3-2-4-10(7-9)13(19)15-8-12(18)16-11(5-6-17)14(20)21/h2-4,7,11,17H,5-6,8H2,1H3,(H,15,19)(H,16,18)(H,20,21)
InChIKeyLNDZYNOBPSZVSK-UHFFFAOYSA-N
XLogP-0.32
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-4-hydroxybutanoic acid
CID 61244023
2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 80537249
N-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 34675021
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
3-methyl-N-phenacylbenzamide
CID 3417494
(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563778
N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 46654447
3-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]benzamide
CID 8733376
(2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid
CID 107821988
2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243644
2-[[3-(dimethylamino)benzoyl]amino]-4-hydroxybutanoic acid
CID 61244556

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid (CID 61242923) is 4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid is Cc1cccc(C(=O)NCC(=O)NC(CCO)C(=O)O)c1.
What is the InChIKey of 4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid?
The InChIKey is LNDZYNOBPSZVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-3-2-4-10(7-9)13(19)15-8-12(18)16-11(5-6-17)14(20)21/h2-4,7,11,17H,5-6,8H2,1H3,(H,15,19)(H,16,18)(H,20,21).
What are the key properties of 4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid?
4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 61242923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).