(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid

C13H17NO4 — CID 107823072

IUPAC(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
SMILESCc1cccc(C(=O)N[C@H](CCO)C(=O)O)c1C
InChIInChI=1S/C13H17NO4/c1-8-4-3-5-10(9(8)2)12(16)14-11(6-7-15)13(17)18/h3-5,11,15H,6-7H2,1-2H3,(H,14,16)(H,17,18)/t11-/m1/s1
InChIKeyMVTNBWSZGPUEKP-LLVKDONJSA-N
MW251.28 g/mol
LogP0.87
Rot. Bonds5

About (2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid

(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 107823072) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID107823072
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
SMILESCc1cccc(C(=O)N[C@H](CCO)C(=O)O)c1C
InChIInChI=1S/C13H17NO4/c1-8-4-3-5-10(9(8)2)12(16)14-11(6-7-15)13(17)18/h3-5,11,15H,6-7H2,1-2H3,(H,14,16)(H,17,18)/t11-/m1/s1
InChIKeyMVTNBWSZGPUEKP-LLVKDONJSA-N
XLogP0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107824809
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 114004889
(2R)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 107823547
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
(2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid
CID 114004847
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
(2R)-2-[(5-chloro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822930
(2R)-4-hydroxy-2-[(4-methylthiophene-3-carbonyl)amino]butanoic acid
CID 107823187
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
2-[(5-fluoro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 63048236
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004822

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid (CID 107823072) is (2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid is Cc1cccc(C(=O)N[C@H](CCO)C(=O)O)c1C.
What is the InChIKey of (2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is MVTNBWSZGPUEKP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-4-3-5-10(9(8)2)12(16)14-11(6-7-15)13(17)18/h3-5,11,15H,6-7H2,1-2H3,(H,14,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid?
(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107823072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).