2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid

C14H28N2O3 — CID 80541783

IUPAC2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid
SMILESCCCCCN(C(=O)NCCC(C)C(=O)O)C(C)C
InChIInChI=1S/C14H28N2O3/c1-5-6-7-10-16(11(2)3)14(19)15-9-8-12(4)13(17)18/h11-12H,5-10H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyPMFYNQRLUWAENP-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.71
Rot. Bonds9

About 2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid

2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid (PubChem CID 80541783) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid
PubChem CID80541783
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid
SMILESCCCCCN(C(=O)NCCC(C)C(=O)O)C(C)C
InChIInChI=1S/C14H28N2O3/c1-5-6-7-10-16(11(2)3)14(19)15-9-8-12(4)13(17)18/h11-12H,5-10H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyPMFYNQRLUWAENP-UHFFFAOYSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[butyl(ethyl)carbamoyl]amino]-2-methylbutanoic acid
CID 80540676
(2R)-5-amino-5-oxo-2-[[pentyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 107830741
2-methylpropanoic acid;1-propan-2-yl-1,3-dipropylurea
CID 88699422
4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
CID 80537936
2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
CID 173165058
4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid
CID 80541128
5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686221
1-[[[pentyl(propan-2-yl)carbamoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115434197
2-methyl-5-[[methyl(pentan-2-yl)carbamoyl]amino]pentanoic acid
CID 104686265
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid (CID 80541783) is 2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid is CCCCCN(C(=O)NCCC(C)C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid?
The InChIKey is PMFYNQRLUWAENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-5-6-7-10-16(11(2)3)14(19)15-9-8-12(4)13(17)18/h11-12H,5-10H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid?
2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 80541783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).