(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid

C15H18ClNO3 — CID 119360646

IUPAC(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C1CC1c1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H18ClNO3/c1-8(2)13(15(19)20)17-14(18)11-7-10(11)9-5-3-4-6-12(9)16/h3-6,8,10-11,13H,7H2,1-2H3,(H,17,18)(H,19,20)/t10?,11?,13-/m0/s1
InChIKeyUBZKRBCYUFUGNS-XIVSLSHWSA-N
MW295.77 g/mol
LogP2.67
Rot. Bonds5

About (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid (PubChem CID 119360646) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
PubChem CID119360646
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C1CC1c1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H18ClNO3/c1-8(2)13(15(19)20)17-14(18)11-7-10(11)9-5-3-4-6-12(9)16/h3-6,8,10-11,13H,7H2,1-2H3,(H,17,18)(H,19,20)/t10?,11?,13-/m0/s1
InChIKeyUBZKRBCYUFUGNS-XIVSLSHWSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119225300
2-(2-chlorophenyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 51291710
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119188260
(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119362074
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-cyclopropylacetic acid
CID 119213489
(2S)-2-[[2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119238549
(2R)-2-[[2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 119369587
(2S)-2-[[2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694375
cis-(1R,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide
CID 97097859
trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide
CID 97097861
cis-(1S,2R)-2-(2-chlorophenyl)-N-[(1R)-1-cyanobutyl]cyclopropane-1-carboxamide
CID 124840744
N-benzyl-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 51291733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid (CID 119360646) is (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C1CC1c1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid?
The InChIKey is UBZKRBCYUFUGNS-XIVSLSHWSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-8(2)13(15(19)20)17-14(18)11-7-10(11)9-5-3-4-6-12(9)16/h3-6,8,10-11,13H,7H2,1-2H3,(H,17,18)(H,19,20)/t10?,11?,13-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid has a molecular weight of 295.77 g/mol, XLogP of 2.67, 5 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]-3-methylbutanoic acid is sourced from PubChem (CID 119360646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).