5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid

C13H22N2O3 — CID 113441173

IUPAC5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid
SMILESC=CCN(CC=C)C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-4-9-15(10-5-2)13(18)14-8-6-7-11(3)12(16)17/h4-5,11H,1-2,6-10H2,3H3,(H,14,18)(H,16,17)
InChIKeySZHIEYFMRZQGOC-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.87
Rot. Bonds9

About 5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid

5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid (PubChem CID 113441173) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid
PubChem CID113441173
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid
SMILESC=CCN(CC=C)C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-4-9-15(10-5-2)13(18)14-8-6-7-11(3)12(16)17/h4-5,11H,1-2,6-10H2,3H3,(H,14,18)(H,16,17)
InChIKeySZHIEYFMRZQGOC-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.87
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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Related Compounds

2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79286173
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686220
5-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686477
2-methyl-5-[[methyl(pentan-2-yl)carbamoyl]amino]pentanoic acid
CID 104686265
5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686221
5-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686480
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
2-methyl-5-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]pentanoic acid
CID 104686710
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
(2S)-2-hydroxy-4-[[prop-2-enyl(propyl)carbamoyl]amino]butanoic acid
CID 107840714
2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493
5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686367

Frequently Asked Questions

What is the IUPAC name of 5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid (CID 113441173) is 5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid is C=CCN(CC=C)C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid?
The InChIKey is SZHIEYFMRZQGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-9-15(10-5-2)13(18)14-8-6-7-11(3)12(16)17/h4-5,11H,1-2,6-10H2,3H3,(H,14,18)(H,16,17).
What are the key properties of 5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid?
5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 113441173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).