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

C12H15NO5 — CID 114004847

IUPAC(2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid
SMILESCc1cc(O)ccc1C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H15NO5/c1-7-6-8(15)2-3-9(7)11(16)13-10(4-5-14)12(17)18/h2-3,6,10,14-15H,4-5H2,1H3,(H,13,16)(H,17,18)/t10-/m0/s1
InChIKeyXGONXYVVENVVJX-JTQLQIEISA-N
MW253.25 g/mol
LogP0.27
Rot. Bonds5

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

(2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid (PubChem CID 114004847) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid
PubChem CID114004847
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid
SMILESCc1cc(O)ccc1C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H15NO5/c1-7-6-8(15)2-3-9(7)11(16)13-10(4-5-14)12(17)18/h2-3,6,10,14-15H,4-5H2,1H3,(H,13,16)(H,17,18)/t10-/m0/s1
InChIKeyXGONXYVVENVVJX-JTQLQIEISA-N
XLogP0.27
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 107670694
2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid
CID 107670902
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
4-hydroxy-N-(5-hydroxypentan-2-yl)-2-methylbenzamide
CID 103865756
(2R)-2-[(5-chloro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822930
4-hydroxy-2-[(2-hydroxy-4-methoxybenzoyl)amino]butanoic acid
CID 61243996
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
(2R)-4-hydroxy-2-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
CID 107823187
2-[(5-fluoro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 63048236
(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823072
4-hydroxy-N-(4-hydroxy-2-methylbutyl)-2-methylbenzamide
CID 103867092
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid (CID 114004847) is (2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid is Cc1cc(O)ccc1C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid?
The InChIKey is XGONXYVVENVVJX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO5/c1-7-6-8(15)2-3-9(7)11(16)13-10(4-5-14)12(17)18/h2-3,6,10,14-15H,4-5H2,1H3,(H,13,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 114004847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).