(2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid

C15H18ClNO3S — CID 61152848

IUPAC(2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)O
InChIInChI=1S/C15H18ClNO3S/c1-21-9-6-12(13(18)19)17-14(20)15(7-8-15)10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyAIVSGHIVPAHBFT-LBPRGKRZSA-N
MW327.83 g/mol
LogP2.69
Rot. Bonds7

About (2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61152848) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is (2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61152848
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name(2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)O
InChIInChI=1S/C15H18ClNO3S/c1-21-9-6-12(13(18)19)17-14(20)15(7-8-15)10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyAIVSGHIVPAHBFT-LBPRGKRZSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104906047
2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]pentanoic acid
CID 43630613
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4888742
(2S)-4-hydroxy-2-[(1-phenylcyclopropanecarbonyl)amino]butanoic acid
CID 107822179
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid
CID 107824796
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid
CID 115913511
2-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]butanoic acid
CID 65219700
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61160012
2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid
CID 43630836
(2R)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-hydroxypropanoic acid
CID 80751083
2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 4837726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid (CID 61152848) is (2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AIVSGHIVPAHBFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-21-9-6-12(13(18)19)17-14(20)15(7-8-15)10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 327.83 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61152848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).