3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid

C9H16N2O3 — CID 3947242

IUPAC3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
SMILESC=CCNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C9H16N2O3/c1-4-5-10-9(14)11-7(6(2)3)8(12)13/h4,6-7H,1,5H2,2-3H3,(H,12,13)(H2,10,11,14)
InChIKeyKMURLFZNLYEABQ-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.58
Rot. Bonds5

About 3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid

3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid (PubChem CID 3947242) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
PubChem CID3947242
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
SMILESC=CCNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C9H16N2O3/c1-4-5-10-9(14)11-7(6(2)3)8(12)13/h4,6-7H,1,5H2,2-3H3,(H,12,13)(H2,10,11,14)
InChIKeyKMURLFZNLYEABQ-UHFFFAOYSA-N
XLogP0.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate
CID 74225357
3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79279619
(2R)-3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79278244
(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid
CID 64598628
(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
CID 2025662
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071784
3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 24703795
2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
CID 115408104
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071787
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
(2R)-2-[[2-hydroxyethyl(prop-2-enyl)carbamoyl]amino]-3-methylbutanoic acid
CID 104869582

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid (CID 3947242) is 3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid is C=CCNC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid?
The InChIKey is KMURLFZNLYEABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4-5-10-9(14)11-7(6(2)3)8(12)13/h4,6-7H,1,5H2,2-3H3,(H,12,13)(H2,10,11,14).
What are the key properties of 3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid?
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid has a molecular weight of 200.24 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid is sourced from PubChem (CID 3947242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).