(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid

C21H30N2O5 — CID 66973241

IUPAC(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](C(=O)N[C@](C)(C(=O)O)C1CCCCC1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O5/c1-15(23(3)20(27)28-14-16-10-6-4-7-11-16)18(24)22-21(2,19(25)26)17-12-8-5-9-13-17/h4,6-7,10-11,15,17H,5,8-9,12-14H2,1-3H3,(H,22,24)(H,25,26)/t15-,21-/m0/s1
InChIKeyQTCPICCOSAZLOG-BTYIYWSLSA-N
MW390.48 g/mol
LogP3.18
Rot. Bonds7

About (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid

(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid (PubChem CID 66973241) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid
PubChem CID66973241
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](C(=O)N[C@](C)(C(=O)O)C1CCCCC1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O5/c1-15(23(3)20(27)28-14-16-10-6-4-7-11-16)18(24)22-21(2,19(25)26)17-12-8-5-9-13-17/h4,6-7,10-11,15,17H,5,8-9,12-14H2,1-3H3,(H,22,24)(H,25,26)/t15-,21-/m0/s1
InChIKeyQTCPICCOSAZLOG-BTYIYWSLSA-N
XLogP3.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]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 (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
benzyl N-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamate
CID 10383504
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54428617
2-(benzylamino)-2-cyclohexylpropanoic acid
CID 63320736
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
CID 175180069
benzyl N-(1-cyclobutylpropan-2-yl)-N-methylcarbamate;formic acid
CID 163373377
benzyl N-methyl-N-[(2S)-1-[(6-methyl-2-oxo-1H-pyridin-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 67208093
(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 171702913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid (CID 66973241) is (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid is C[C@@H](C(=O)N[C@](C)(C(=O)O)C1CCCCC1)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid?
The InChIKey is QTCPICCOSAZLOG-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-15(23(3)20(27)28-14-16-10-6-4-7-11-16)18(24)22-21(2,19(25)26)17-12-8-5-9-13-17/h4,6-7,10-11,15,17H,5,8-9,12-14H2,1-3H3,(H,22,24)(H,25,26)/t15-,21-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid?
(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 390.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 66973241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).