3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid

C10H18N2O3 — CID 79279619

IUPAC3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
SMILESC=CCNCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C10H18N2O3/c1-4-5-11-6-8(13)12-9(7(2)3)10(14)15/h4,7,9,11H,1,5-6H2,2-3H3,(H,12,13)(H,14,15)
InChIKeyIKBZBQHREFVNKF-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.01
Rot. Bonds7

About 3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid

3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid (PubChem CID 79279619) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
PubChem CID79279619
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
SMILESC=CCNCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C10H18N2O3/c1-4-5-11-6-8(13)12-9(7(2)3)10(14)15/h4,7,9,11H,1,5-6H2,2-3H3,(H,12,13)(H,14,15)
InChIKeyIKBZBQHREFVNKF-UHFFFAOYSA-N
XLogP-0.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(2R)-3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79278244
(2R)-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid
CID 79278714
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
CID 119359893
(2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid
CID 91122441
(2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid
CID 102019018
N-(6-methylheptan-2-yl)-2-(prop-2-enylamino)acetamide
CID 78914225
N-heptan-2-yl-2-(prop-2-enylamino)acetamide
CID 78914226
N-[(2R)-4-phenylbutan-2-yl]-2-(prop-2-enylamino)acetamide
CID 97170590
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
CID 15408434
N-(1-phenylpropan-2-yl)-2-(prop-2-enylamino)acetamide
CID 79278946
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid (CID 79279619) is 3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid is C=CCNCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid?
The InChIKey is IKBZBQHREFVNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-4-5-11-6-8(13)12-9(7(2)3)10(14)15/h4,7,9,11H,1,5-6H2,2-3H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid?
3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid has a molecular weight of 214.26 g/mol, XLogP of -0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 79279619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).