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

C11H20N2O3 — CID 79280616

IUPAC3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid
SMILESC=CCNCC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C11H20N2O3/c1-4-5-12-7-10(14)13-6-9(8(2)3)11(15)16/h4,8-9,12H,1,5-7H2,2-3H3,(H,13,14)(H,15,16)
InChIKeyKOYCWZAPJFQIIM-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.23
Rot. Bonds8

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

3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid (PubChem CID 79280616) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid
PubChem CID79280616
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid
SMILESC=CCNCC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C11H20N2O3/c1-4-5-12-7-10(14)13-6-9(8(2)3)11(15)16/h4,8-9,12H,1,5-7H2,2-3H3,(H,13,14)(H,15,16)
InChIKeyKOYCWZAPJFQIIM-UHFFFAOYSA-N
XLogP0.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.23
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'}

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

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Related Compounds

1-[2-Oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 54095787
2-[[[2-(Propanoylamino)acetyl]amino]methyl]butanoic acid
CID 87170978
2,2,3-Trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 129120074
1-[[[2-(2,5-Dihydropyrrol-1-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 145215722
Sodium;hydride;4-[[2-methyl-2-(prop-2-enylamino)propanoyl]amino]butanoic acid
CID 175039940
3-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466541
3-[[2-Oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 43466669
3-[[1-Oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
CID 43466742
3-Methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 43468251
3-Methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
CID 43468324
2-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468415
4-[[1-Oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 43473374

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid (CID 79280616) is 3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid is C=CCNCC(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid?
The InChIKey is KOYCWZAPJFQIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-5-12-7-10(14)13-6-9(8(2)3)11(15)16/h4,8-9,12H,1,5-7H2,2-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid?
3-methyl-2-[[[2-(prop-2-enylamino)acetyl]amino]methyl]butanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.23, 8 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]methyl]butanoic acid is sourced from PubChem (CID 79280616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).