(2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H36N2O5S — CID 70123562

IUPAC(2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSC[C@@H]1CCCN1C(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C21H36N2O5S/c1-21(2,3)28-20(27)22-17(19(25)26)14-29-13-16-10-7-11-23(16)18(24)12-15-8-5-4-6-9-15/h15-17H,4-14H2,1-3H3,(H,22,27)(H,25,26)/t16-,17-/m0/s1
InChIKeyGHNMKZPGWBLFQQ-IRXDYDNUSA-N
MW428.60 g/mol
LogP3.66
Rot. Bonds8

About (2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 70123562) has the molecular formula C21H36N2O5S and a molecular weight of 428.60 g/mol. Its IUPAC name is (2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID70123562
Molecular FormulaC21H36N2O5S
Molecular Weight428.60 g/mol
Exact Mass428.23
IUPAC Name(2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSC[C@@H]1CCCN1C(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C21H36N2O5S/c1-21(2,3)28-20(27)22-17(19(25)26)14-29-13-16-10-7-11-23(16)18(24)12-15-8-5-4-6-9-15/h15-17H,4-14H2,1-3H3,(H,22,27)(H,25,26)/t16-,17-/m0/s1
InChIKeyGHNMKZPGWBLFQQ-IRXDYDNUSA-N
XLogP3.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]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

(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
3-(cyclopropylmethoxymethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106929672
tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 3063137
(2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoic acid
CID 68802873
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid
CID 68533815
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 70123562) is (2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CSC[C@@H]1CCCN1C(=O)CC1CCCCC1)C(=O)O.
What is the InChIKey of (2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is GHNMKZPGWBLFQQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H36N2O5S/c1-21(2,3)28-20(27)22-17(19(25)26)14-29-13-16-10-7-11-23(16)18(24)12-15-8-5-4-6-9-15/h15-17H,4-14H2,1-3H3,(H,22,27)(H,25,26)/t16-,17-/m0/s1.
What are the key properties of (2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 428.60 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 70123562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).