(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid

C17H31NO4 — CID 166771750

IUPAC(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid
SMILESCCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)O)CC1
InChIInChI=1S/C17H31NO4/c1-4-5-6-13-7-9-14(10-8-13)22-17(21)18-15(16(19)20)11-12(2)3/h12-15H,4-11H2,1-3H3,(H,18,21)(H,19,20)/t13?,14?,15-/m0/s1
InChIKeyJILYJUQZZOSKQP-NRXISQOPSA-N
MW313.44 g/mol
LogP3.96
Rot. Bonds8

About (2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid

(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid (PubChem CID 166771750) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid
PubChem CID166771750
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid
SMILESCCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)O)CC1
InChIInChI=1S/C17H31NO4/c1-4-5-6-13-7-9-14(10-8-13)22-17(21)18-15(16(19)20)11-12(2)3/h12-15H,4-11H2,1-3H3,(H,18,21)(H,19,20)/t13?,14?,15-/m0/s1
InChIKeyJILYJUQZZOSKQP-NRXISQOPSA-N
XLogP3.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid (CID 166771750) is (2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid is CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid?
The InChIKey is JILYJUQZZOSKQP-NRXISQOPSA-N. The full InChI is InChI=1S/C17H31NO4/c1-4-5-6-13-7-9-14(10-8-13)22-17(21)18-15(16(19)20)11-12(2)3/h12-15H,4-11H2,1-3H3,(H,18,21)(H,19,20)/t13?,14?,15-/m0/s1.
What are the key properties of (2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid?
(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid has a molecular weight of 313.44 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 166771750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).