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

C15H20ClNO4 — CID 43238753

IUPAC2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C(C(=O)NC(C(=O)O)C(C)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-8(2)12(10-4-6-11(16)7-5-10)14(19)17-13(9(3)18)15(20)21/h4-9,12-13,18H,1-3H3,(H,17,19)(H,20,21)
InChIKeyXWUOCYVHNWWSRO-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.03
Rot. Bonds6

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

2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 43238753) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID43238753
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C(C(=O)NC(C(=O)O)C(C)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-8(2)12(10-4-6-11(16)7-5-10)14(19)17-13(9(3)18)15(20)21/h4-9,12-13,18H,1-3H3,(H,17,19)(H,20,21)
InChIKeyXWUOCYVHNWWSRO-UHFFFAOYSA-N
XLogP2.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966036
(2R)-2-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945468
(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107834611
2-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-3-methylbutanamide
CID 79030912
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
(2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid
CID 104964891
2-(4-chlorophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)-3-methylbutanamide
CID 115770820
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 61261712
(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 30764658
N'-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]benzohydrazide
CID 7601517
3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid
CID 106107784
2-(4-chlorophenyl)-N-cyclopentyl-3-methylbutanamide
CID 60631278

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (CID 43238753) is 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is CC(C)C(C(=O)NC(C(=O)O)C(C)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is XWUOCYVHNWWSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-8(2)12(10-4-6-11(16)7-5-10)14(19)17-13(9(3)18)15(20)21/h4-9,12-13,18H,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 43238753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).