(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid

C18H25ClN2O3 — CID 156884066

IUPAC(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C18H25ClN2O3/c1-21(12-14-8-5-9-15(19)10-14)18(24)20-16(17(22)23)11-13-6-3-2-4-7-13/h5,8-10,13,16H,2-4,6-7,11-12H2,1H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyOUKGAJWPRWJHCN-INIZCTEOSA-N
MW352.86 g/mol
LogP3.90
Rot. Bonds6

About (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid

(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 156884066) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid
PubChem CID156884066
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C18H25ClN2O3/c1-21(12-14-8-5-9-15(19)10-14)18(24)20-16(17(22)23)11-13-6-3-2-4-7-13/h5,8-10,13,16H,2-4,6-7,11-12H2,1H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyOUKGAJWPRWJHCN-INIZCTEOSA-N
XLogP3.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61417460
(2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826598
(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909990
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61417413
2-[[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]amino]-2-cyclopropylacetic acid
CID 62695230
(3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 166748668
4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027344
1-chloro-3-(methoxymethyl)benzene;3-cyclohexyl-2-[formyl(methyl)amino]propanoic acid
CID 156857875
1-[(3-chlorophenyl)methyl-methylcarbamoyl]piperidine-2-carboxylic acid
CID 61416937
1-[(3-chlorophenyl)methyl]-1-methyl-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea
CID 87005905
(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 156858029
2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid
CID 63069357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid (CID 156884066) is (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid is CN(Cc1cccc(Cl)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is OUKGAJWPRWJHCN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-21(12-14-8-5-9-15(19)10-14)18(24)20-16(17(22)23)11-13-6-3-2-4-7-13/h5,8-10,13,16H,2-4,6-7,11-12H2,1H3,(H,20,24)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid?
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 352.86 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 156884066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).