[4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid

C20H30N2O3 — CID 154451082

IUPAC[4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)=CCN(C(=O)C(CC(C)C)NC(=O)O)C(C)c1ccccc1
InChIInChI=1S/C20H30N2O3/c1-14(2)11-12-22(16(5)17-9-7-6-8-10-17)19(23)18(13-15(3)4)21-20(24)25/h6-11,15-16,18,21H,12-13H2,1-5H3,(H,24,25)
InChIKeyGXILYQAWWICQQG-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.22
Rot. Bonds8

About [4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid

[4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid (PubChem CID 154451082) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid
PubChem CID154451082
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)=CCN(C(=O)C(CC(C)C)NC(=O)O)C(C)c1ccccc1
InChIInChI=1S/C20H30N2O3/c1-14(2)11-12-22(16(5)17-9-7-6-8-10-17)19(23)18(13-15(3)4)21-20(24)25/h6-11,15-16,18,21H,12-13H2,1-5H3,(H,24,25)
InChIKeyGXILYQAWWICQQG-UHFFFAOYSA-N
XLogP4.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid (CID 154451082) is [4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid is CC(C)=CCN(C(=O)C(CC(C)C)NC(=O)O)C(C)c1ccccc1.
What is the InChIKey of [4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid?
The InChIKey is GXILYQAWWICQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14(2)11-12-22(16(5)17-9-7-6-8-10-17)19(23)18(13-15(3)4)21-20(24)25/h6-11,15-16,18,21H,12-13H2,1-5H3,(H,24,25).
What are the key properties of [4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid?
[4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid has a molecular weight of 346.47 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 154451082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).