4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid

C13H21N3O5 — CID 129156825

IUPAC4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid
SMILESC=C(C)C(=O)NCCCNC(=O)C(=O)NCCCC(=O)O
InChIInChI=1S/C13H21N3O5/c1-9(2)11(19)14-7-4-8-16-13(21)12(20)15-6-3-5-10(17)18/h1,3-8H2,2H3,(H,14,19)(H,15,20)(H,16,21)(H,17,18)
InChIKeyRNZUPZNMVDYYEY-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.83
Rot. Bonds9

About 4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid

4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid (PubChem CID 129156825) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid
PubChem CID129156825
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid
SMILESC=C(C)C(=O)NCCCNC(=O)C(=O)NCCCC(=O)O
InChIInChI=1S/C13H21N3O5/c1-9(2)11(19)14-7-4-8-16-13(21)12(20)15-6-3-5-10(17)18/h1,3-8H2,2H3,(H,14,19)(H,15,20)(H,16,21)(H,17,18)
InChIKeyRNZUPZNMVDYYEY-UHFFFAOYSA-N
XLogP-0.83
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid with MolForge

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Related Compounds

3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
2-[2-(2-Methylprop-2-enoylamino)propanoylamino]propanoic acid
CID 20493958
2-[Bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid
CID 20633846
4-Amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid
CID 22149447
(2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid
CID 23571780
(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid
CID 54174420
2-Amino-4-(2-methylprop-2-enoylamino)butanoic acid
CID 58271802
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide
CID 88088288
Methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 88563961
2,3-Dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
CID 90180592
4-Amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
CID 90302540

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid (CID 129156825) is 4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid is C=C(C)C(=O)NCCCNC(=O)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid?
The InChIKey is RNZUPZNMVDYYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-9(2)11(19)14-7-4-8-16-13(21)12(20)15-6-3-5-10(17)18/h1,3-8H2,2H3,(H,14,19)(H,15,20)(H,16,21)(H,17,18).
What are the key properties of 4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid?
4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid has a molecular weight of 299.33 g/mol, XLogP of -0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetyl]amino]butanoic acid is sourced from PubChem (CID 129156825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).