[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid

C16H28N2O3 — CID 70247656

IUPAC[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid
SMILESC=CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)O
InChIInChI=1S/C16H28N2O3/c1-3-4-8-11-18(2)15(19)14(17-16(20)21)12-13-9-6-5-7-10-13/h3,13-14,17H,1,4-12H2,2H3,(H,20,21)/t14-/m0/s1
InChIKeyFYZBRQONYYGXEL-AWEZNQCLSA-N
MW296.41 g/mol
LogP3.02
Rot. Bonds8

About [(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid

[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 70247656) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID70247656
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid
SMILESC=CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)O
InChIInChI=1S/C16H28N2O3/c1-3-4-8-11-18(2)15(19)14(17-16(20)21)12-13-9-6-5-7-10-13/h3,13-14,17H,1,4-12H2,2H3,(H,20,21)/t14-/m0/s1
InChIKeyFYZBRQONYYGXEL-AWEZNQCLSA-N
XLogP3.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid (CID 70247656) is [(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid is C=CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)O.
What is the InChIKey of [(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is FYZBRQONYYGXEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-4-8-11-18(2)15(19)14(17-16(20)21)12-13-9-6-5-7-10-13/h3,13-14,17H,1,4-12H2,2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid?
[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 296.41 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 70247656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).