(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid

C16H20ClNO3 — CID 119362074

IUPAC(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CC1c1ccccc1Cl)C(=O)O
InChIInChI=1S/C16H20ClNO3/c1-9(2)7-14(16(20)21)18-15(19)12-8-11(12)10-5-3-4-6-13(10)17/h3-6,9,11-12,14H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t11?,12?,14-/m0/s1
InChIKeyPEMXJEUVKMIRGS-YIZWMMSDSA-N
MW309.79 g/mol
LogP3.06
Rot. Bonds6

About (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid (PubChem CID 119362074) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
PubChem CID119362074
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CC1c1ccccc1Cl)C(=O)O
InChIInChI=1S/C16H20ClNO3/c1-9(2)7-14(16(20)21)18-15(19)12-8-11(12)10-5-3-4-6-13(10)17/h3-6,9,11-12,14H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t11?,12?,14-/m0/s1
InChIKeyPEMXJEUVKMIRGS-YIZWMMSDSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119188260
(2S)-2-[[2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694375
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119225300
(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 119360646
(2S)-4-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 119362041
2-(2-chlorophenyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 51291710
2-[[2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119188628
2-[[2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119188244
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-cyclopropylacetic acid
CID 119213489
(2S)-2-[[2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119238549
methyl 4-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]pentanoate
CID 78971251
(2R)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]-2-methylpropanoic acid
CID 124693260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid (CID 119362074) is (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C1CC1c1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid?
The InChIKey is PEMXJEUVKMIRGS-YIZWMMSDSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-9(2)7-14(16(20)21)18-15(19)12-8-11(12)10-5-3-4-6-13(10)17/h3-6,9,11-12,14H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t11?,12?,14-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119362074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).