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

C21H40N2O4 — CID 10068619

IUPAC(2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid
SMILESCC(C)C[C@@H](CN(C)[C@@H](CC1CCCCC1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H40N2O4/c1-15(2)12-17(22-20(26)27-21(3,4)5)14-23(6)18(19(24)25)13-16-10-8-7-9-11-16/h15-18H,7-14H2,1-6H3,(H,22,26)(H,24,25)/t17-,18-/m0/s1
InChIKeyPQECIBZRGPGGBK-ROUUACIJSA-N
MW384.56 g/mol
LogP4.28
Rot. Bonds9

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

(2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid (PubChem CID 10068619) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid
PubChem CID10068619
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Name(2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid
SMILESCC(C)C[C@@H](CN(C)[C@@H](CC1CCCCC1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H40N2O4/c1-15(2)12-17(22-20(26)27-21(3,4)5)14-23(6)18(19(24)25)13-16-10-8-7-9-11-16/h15-18H,7-14H2,1-6H3,(H,22,26)(H,24,25)/t17-,18-/m0/s1
InChIKeyPQECIBZRGPGGBK-ROUUACIJSA-N
XLogP4.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid (CID 10068619) is (2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid is CC(C)C[C@@H](CN(C)[C@@H](CC1CCCCC1)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid?
The InChIKey is PQECIBZRGPGGBK-ROUUACIJSA-N. The full InChI is InChI=1S/C21H40N2O4/c1-15(2)12-17(22-20(26)27-21(3,4)5)14-23(6)18(19(24)25)13-16-10-8-7-9-11-16/h15-18H,7-14H2,1-6H3,(H,22,26)(H,24,25)/t17-,18-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid?
(2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid has a molecular weight of 384.56 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]propanoic acid is sourced from PubChem (CID 10068619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).