(2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid

C20H29ClN2O4 — CID 91616065

IUPAC(2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC1CCC(N[C@H](Cc2cccc(Cl)c2)C(=O)O)CC1
InChIInChI=1S/C20H29ClN2O4/c1-20(2,3)27-19(26)23-16-9-7-15(8-10-16)22-17(18(24)25)12-13-5-4-6-14(21)11-13/h4-6,11,15-17,22H,7-10,12H2,1-3H3,(H,23,26)(H,24,25)/t15?,16?,17-/m1/s1
InChIKeyRDULYGQOWFOQBT-OFLPRAFFSA-N
MW396.92 g/mol
LogP3.76
Rot. Bonds6

About (2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid

(2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid (PubChem CID 91616065) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is (2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid
PubChem CID91616065
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Name(2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC1CCC(N[C@H](Cc2cccc(Cl)c2)C(=O)O)CC1
InChIInChI=1S/C20H29ClN2O4/c1-20(2,3)27-19(26)23-16-9-7-15(8-10-16)22-17(18(24)25)12-13-5-4-6-14(21)11-13/h4-6,11,15-17,22H,7-10,12H2,1-3H3,(H,23,26)(H,24,25)/t15?,16?,17-/m1/s1
InChIKeyRDULYGQOWFOQBT-OFLPRAFFSA-N
XLogP3.76
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic 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

tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate
CID 124674989
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235
3-[3-(cyclopropylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881542
3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142317169
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
(2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168737477
(2R)-3-(3-chlorophenyl)-2-(cyclohexyloxycarbonylamino)propanoic acid
CID 58473863
tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
CID 11960999

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid (CID 91616065) is (2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid is CC(C)(C)OC(=O)NC1CCC(N[C@H](Cc2cccc(Cl)c2)C(=O)O)CC1.
What is the InChIKey of (2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid?
The InChIKey is RDULYGQOWFOQBT-OFLPRAFFSA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-20(2,3)27-19(26)23-16-9-7-15(8-10-16)22-17(18(24)25)12-13-5-4-6-14(21)11-13/h4-6,11,15-17,22H,7-10,12H2,1-3H3,(H,23,26)(H,24,25)/t15?,16?,17-/m1/s1.
What are the key properties of (2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid?
(2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid has a molecular weight of 396.92 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid is sourced from PubChem (CID 91616065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).