2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid

C14H26N2O3 — CID 143314678

IUPAC2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid
SMILESC=CC(C)C(NC(=O)C(C)N(C)CCCC)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-6-8-9-16(5)11(4)13(17)15-12(14(18)19)10(3)7-2/h7,10-12H,2,6,8-9H2,1,3-5H3,(H,15,17)(H,18,19)
InChIKeySVJABLAVJFFURW-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.50
Rot. Bonds9

About 2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid

2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid (PubChem CID 143314678) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid
PubChem CID143314678
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid
SMILESC=CC(C)C(NC(=O)C(C)N(C)CCCC)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-6-8-9-16(5)11(4)13(17)15-12(14(18)19)10(3)7-2/h7,10-12H,2,6,8-9H2,1,3-5H3,(H,15,17)(H,18,19)
InChIKeySVJABLAVJFFURW-UHFFFAOYSA-N
XLogP1.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl(methyl)amino]propanamide
CID 60644986
2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid
CID 82042397
2-[2-hydroxyethyl(methyl)amino]-N-pentan-2-ylpropanamide
CID 62020256
methyl (2S)-2-[methyl(pentyl)amino]propanoate
CID 21097433
2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid
CID 174596527
(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
CID 89211028
3-[methyl(pentyl)amino]butanoic acid
CID 43537465
(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
CID 61185893
methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate
CID 62013457
N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid
CID 143352631
(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid
CID 119193958
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765

Frequently Asked Questions

What is the IUPAC name of 2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid?
The IUPAC name of 2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid (CID 143314678) is 2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid.
What is the SMILES notation for 2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid?
The canonical SMILES for 2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid is C=CC(C)C(NC(=O)C(C)N(C)CCCC)C(=O)O.
What is the InChIKey of 2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid?
The InChIKey is SVJABLAVJFFURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-6-8-9-16(5)11(4)13(17)15-12(14(18)19)10(3)7-2/h7,10-12H,2,6,8-9H2,1,3-5H3,(H,15,17)(H,18,19).
What are the key properties of 2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid?
2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[butyl(methyl)amino]propanoylamino]-3-methylpent-4-enoic acid is sourced from PubChem (CID 143314678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).