(2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid

C17H24ClNO3 — CID 162661001

IUPAC(2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)(C)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H24ClNO3/c1-11(2)9-14(15(20)21)19-16(22)17(3,4)10-12-5-7-13(18)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKeyIHKJPMGSZOBPAW-AWEZNQCLSA-N
MW325.84 g/mol
LogP3.52
Rot. Bonds7

About (2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 162661001) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is (2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID162661001
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name(2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)(C)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H24ClNO3/c1-11(2)9-14(15(20)21)19-16(22)17(3,4)10-12-5-7-13(18)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKeyIHKJPMGSZOBPAW-AWEZNQCLSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid (CID 162661001) is (2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C(C)(C)Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is IHKJPMGSZOBPAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-11(2)9-14(15(20)21)19-16(22)17(3,4)10-12-5-7-13(18)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,19,22)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 325.84 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-chlorophenyl)-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 162661001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).