(2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid

C16H22ClNO4 — CID 166169841

IUPAC(2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)OCCCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C16H22ClNO4/c1-11(2)9-14(15(19)20)18-16(21)22-8-4-6-12-5-3-7-13(17)10-12/h3,5,7,10-11,14H,4,6,8-9H2,1-2H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyDKQHBYQJMTXUBR-AWEZNQCLSA-N
MW327.81 g/mol
LogP3.50
Rot. Bonds8

About (2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid

(2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid (PubChem CID 166169841) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is (2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid
PubChem CID166169841
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name(2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)OCCCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C16H22ClNO4/c1-11(2)9-14(15(19)20)18-16(21)22-8-4-6-12-5-3-7-13(17)10-12/h3,5,7,10-11,14H,4,6,8-9H2,1-2H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyDKQHBYQJMTXUBR-AWEZNQCLSA-N
XLogP3.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
CID 155890095
CID 155890095
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
methyl (2S)-2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate
CID 156883884
methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate
CID 175380106
3-(3-chlorophenyl)propyl 2-methylprop-2-enoate
CID 163407359
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 43353303
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
1-(3-chlorophenyl)-6-methylheptan-4-ol
CID 141283278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid (CID 166169841) is (2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)OCCCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid?
The InChIKey is DKQHBYQJMTXUBR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-11(2)9-14(15(19)20)18-16(21)22-8-4-6-12-5-3-7-13(17)10-12/h3,5,7,10-11,14H,4,6,8-9H2,1-2H3,(H,18,21)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid?
(2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid has a molecular weight of 327.81 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 166169841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).