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

C20H36N2O5 — CID 59709944

IUPAC(2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C20H36N2O5/c1-13(2)11-15(22-19(26)27-20(3,4)5)17(23)21-16(18(24)25)12-14-9-7-6-8-10-14/h13-16H,6-12H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)/t15-,16+/m1/s1
InChIKeyNRCCHVVODXJGKZ-CVEARBPZSA-N
MW384.52 g/mol
LogP3.47
Rot. Bonds8

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

(2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid (PubChem CID 59709944) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
PubChem CID59709944
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Name(2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C20H36N2O5/c1-13(2)11-15(22-19(26)27-20(3,4)5)17(23)21-16(18(24)25)12-14-9-7-6-8-10-14/h13-16H,6-12H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)/t15-,16+/m1/s1
InChIKeyNRCCHVVODXJGKZ-CVEARBPZSA-N
XLogP3.47
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid (CID 59709944) is (2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid is CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
The InChIKey is NRCCHVVODXJGKZ-CVEARBPZSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-13(2)11-15(22-19(26)27-20(3,4)5)17(23)21-16(18(24)25)12-14-9-7-6-8-10-14/h13-16H,6-12H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)/t15-,16+/m1/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid?
(2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid has a molecular weight of 384.52 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 59709944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).