(2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid

C14H18N2O5 — CID 104964612

IUPAC(2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid
SMILESCC(=O)N(C)c1ccccc1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C14H18N2O5/c1-8(17)12(14(20)21)15-13(19)10-6-4-5-7-11(10)16(3)9(2)18/h4-8,12,17H,1-3H3,(H,15,19)(H,20,21)/t8-,12+/m1/s1
InChIKeyORHVSHXTFOGERT-PELKAZGASA-N
MW294.31 g/mol
LogP0.23
Rot. Bonds5

About (2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid (PubChem CID 104964612) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid
PubChem CID104964612
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid
SMILESCC(=O)N(C)c1ccccc1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C14H18N2O5/c1-8(17)12(14(20)21)15-13(19)10-6-4-5-7-11(10)16(3)9(2)18/h4-8,12,17H,1-3H3,(H,15,19)(H,20,21)/t8-,12+/m1/s1
InChIKeyORHVSHXTFOGERT-PELKAZGASA-N
XLogP0.23
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[acetyl(methyl)amino]benzoyl]amino]butanoic acid
CID 43469297
2-[(2-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 61213819
3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 16776421
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 43238819
(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965009
3-hydroxy-2-[(2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
CID 24704137
methyl 3-[[2-[acetyl(methyl)amino]benzoyl]amino]-2-hydroxypropanoate
CID 103958098
2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 81453778
2-[acetyl(methyl)amino]-N-(3-hydroxypentyl)benzamide
CID 115703920
2-[[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]amino]propanoic acid
CID 119224969
(2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoic acid
CID 54368898
2-[acetyl(methyl)amino]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103755895

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid (CID 104964612) is (2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid is CC(=O)N(C)c1ccccc1C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is ORHVSHXTFOGERT-PELKAZGASA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(17)12(14(20)21)15-13(19)10-6-4-5-7-11(10)16(3)9(2)18/h4-8,12,17H,1-3H3,(H,15,19)(H,20,21)/t8-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).