(2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate

C13H16NO4- — CID 8829343

IUPAC(2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(CO)cc1)C(=O)[O-]
InChIInChI=1S/C13H17NO4/c1-8(2)11(13(17)18)14-12(16)10-5-3-9(7-15)4-6-10/h3-6,8,11,15H,7H2,1-2H3,(H,14,16)(H,17,18)/p-1/t11-/m0/s1
InChIKeyWUHZKFFSJOHGJG-NSHDSACASA-M
MW250.27 g/mol
LogP-0.32
Rot. Bonds5

About (2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate

(2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 8829343) has the molecular formula C13H16NO4- and a molecular weight of 250.27 g/mol. Its IUPAC name is (2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate
PubChem CID8829343
Molecular FormulaC13H16NO4-
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name(2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(CO)cc1)C(=O)[O-]
InChIInChI=1S/C13H17NO4/c1-8(2)11(13(17)18)14-12(16)10-5-3-9(7-15)4-6-10/h3-6,8,11,15H,7H2,1-2H3,(H,14,16)(H,17,18)/p-1/t11-/m0/s1
InChIKeyWUHZKFFSJOHGJG-NSHDSACASA-M
XLogP-0.32
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-(phenylformamido)butanoic acid
CID 730290
4-(Acetamidomethyl)benzoic acid
CID 506064
3-Methyl-2-[(4-methylphenyl)formamido]butanoic acid
CID 2941839
4-((Methylamino)carbonyl)benzoic acid
CID 506058
3-Methyl-2-(phenylformamido)butanoic acid
CID 226682
3-Methyl-2-(phenylformamido)pentanoic acid
CID 433619
SZX 0722-carboxylic acid
CID 139594704
(2S)-1-[(2S)-2-[[(S)-carboxy-[(2S)-1-(4-carboxybenzoyl)pyrrolidin-2-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 137649099
4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzoic acid
CID 2424155
N-benzhydryl-4-(hydroxymethyl)benzamide
CID 2451102
4-{2-Cyano-3-oxo-3-[(1-phenylethyl)amino]-1-propen-1-yl}benzoic acid
CID 5349881
2-Benzamido-3-cyclohexylpropanoic acid
CID 10333607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate (CID 8829343) is (2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(CO)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is WUHZKFFSJOHGJG-NSHDSACASA-M. The full InChI is InChI=1S/C13H17NO4/c1-8(2)11(13(17)18)14-12(16)10-5-3-9(7-15)4-6-10/h3-6,8,11,15H,7H2,1-2H3,(H,14,16)(H,17,18)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate?
(2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 250.27 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 8829343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).