(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid

C19H34N2O5S — CID 57312842

IUPAC(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C19H34N2O5S/c1-18(2,3)26-17(25)20-13(11-12-9-7-6-8-10-12)15(22)21-14(16(23)24)19(4,5)27/h12-14,27H,6-11H2,1-5H3,(H,20,25)(H,21,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyQYWHVHHZONEUIZ-UONOGXRCSA-N
MW402.56 g/mol
LogP3.13
Rot. Bonds7

About (2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid

(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 57312842) has the molecular formula C19H34N2O5S and a molecular weight of 402.56 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
PubChem CID57312842
Molecular FormulaC19H34N2O5S
Molecular Weight402.56 g/mol
Exact Mass402.22
IUPAC Name(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C19H34N2O5S/c1-18(2,3)26-17(25)20-13(11-12-9-7-6-8-10-12)15(22)21-14(16(23)24)19(4,5)27/h12-14,27H,6-11H2,1-5H3,(H,20,25)(H,21,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyQYWHVHHZONEUIZ-UONOGXRCSA-N
XLogP3.13
TPSA104.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
(2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoic acid
CID 68802873
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]carbamate
CID 67038034
(2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 161176078
tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate
CID 59789472
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431
(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
CID 75412573

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid (CID 57312842) is (2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)O)C(C)(C)S.
What is the InChIKey of (2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is QYWHVHHZONEUIZ-UONOGXRCSA-N. The full InChI is InChI=1S/C19H34N2O5S/c1-18(2,3)26-17(25)20-13(11-12-9-7-6-8-10-12)15(22)21-14(16(23)24)19(4,5)27/h12-14,27H,6-11H2,1-5H3,(H,20,25)(H,21,22)(H,23,24)/t13-,14+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?
(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 402.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 57312842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).