(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid

C15H20ClNO4 — CID 107834611

IUPAC(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
SMILESCC(C)C(C(=O)NCC[C@H](O)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-9(2)13(10-3-5-11(16)6-4-10)14(19)17-8-7-12(18)15(20)21/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,17,19)(H,20,21)/t12-,13?/m0/s1
InChIKeyFHXYKSKECUKHEU-UEWDXFNNSA-N
MW313.78 g/mol
LogP2.03
Rot. Bonds7

About (2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid

(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107834611) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
PubChem CID107834611
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
SMILESCC(C)C(C(=O)NCC[C@H](O)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-9(2)13(10-3-5-11(16)6-4-10)14(19)17-8-7-12(18)15(20)21/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,17,19)(H,20,21)/t12-,13?/m0/s1
InChIKeyFHXYKSKECUKHEU-UEWDXFNNSA-N
XLogP2.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 30764658
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 43238753
(2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107834513
3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid
CID 106107784
2-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3-methylbutanamide
CID 4264169
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
2-(4-chlorophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)-3-methylbutanamide
CID 63294733
1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449634
2-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-3-methylbutanamide
CID 79030912
2-(4-chlorophenyl)-3-methylbutanethioic S-acid
CID 12774585
(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid
CID 107834936
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 61261712

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid (CID 107834611) is (2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid is CC(C)C(C(=O)NCC[C@H](O)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is FHXYKSKECUKHEU-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-9(2)13(10-3-5-11(16)6-4-10)14(19)17-8-7-12(18)15(20)21/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,17,19)(H,20,21)/t12-,13?/m0/s1.
What are the key properties of (2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107834611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).