3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid

C13H16N2O5 — CID 66174171

IUPAC3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(=O)Nc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1
InChIInChI=1S/C13H16N2O5/c1-8(16)15-10-5-3-9(4-6-10)11(17)14-7-13(2,20)12(18)19/h3-6,20H,7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyQCRPDUGMWQOEJX-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.21
Rot. Bonds5

About 3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid

3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66174171) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66174171
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(=O)Nc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1
InChIInChI=1S/C13H16N2O5/c1-8(16)15-10-5-3-9(4-6-10)11(17)14-7-13(2,20)12(18)19/h3-6,20H,7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyQCRPDUGMWQOEJX-UHFFFAOYSA-N
XLogP0.21
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetamido-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]benzamide
CID 71869864
3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 167938791
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
3-[(3,5-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66171951
3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66174010
2-hydroxy-3-[(3-hydroxy-4-iodobenzoyl)amino]-2-methylpropanoic acid
CID 114103306
4-acetamido-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767468
4-acetamido-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]benzamide
CID 96549083
3-[(3,5-difluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172560
2-hydroxy-2-methyl-3-[[4-(tetrazol-1-yl)benzoyl]amino]propanoic acid
CID 66172388
3-[(4-chloro-3-fluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 107997969
3-[(6-bromonaphthalene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 115353673

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid (CID 66174171) is 3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid is CC(=O)Nc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1.
What is the InChIKey of 3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is QCRPDUGMWQOEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(16)15-10-5-3-9(4-6-10)11(17)14-7-13(2,20)12(18)19/h3-6,20H,7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66174171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).