2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid

C12H19NO5 — CID 82326197

IUPAC2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CCC(=O)O)C(=O)C=C(C)C
InChIInChI=1S/C12H19NO5/c1-4-9(12(17)18)13(6-5-11(15)16)10(14)7-8(2)3/h7,9H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCQMOMURRGOTMRW-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.12
Rot. Bonds7

About 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid

2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid (PubChem CID 82326197) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid
PubChem CID82326197
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CCC(=O)O)C(=O)C=C(C)C
InChIInChI=1S/C12H19NO5/c1-4-9(12(17)18)13(6-5-11(15)16)10(14)7-8(2)3/h7,9H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCQMOMURRGOTMRW-UHFFFAOYSA-N
XLogP1.12
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid
CID 82326196
2-[2-carboxyethyl(cyclopropanecarbonyl)amino]butanoic acid
CID 82323973
2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid
CID 82326293
2-[2-carboxyethyl(propan-2-yl)amino]butanoic acid
CID 82328618
3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326154
2-[[(E)-but-2-enoyl]-propylamino]butanoic acid
CID 169445896
3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid
CID 135251446
2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid
CID 82330401
3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid
CID 62900252
6-methyl-4-oxohept-5-enoic acid
CID 54106294
2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid
CID 82326245
2-[2-carboxyethyl(2-oxopropyl)amino]pentanoic acid
CID 82329130

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid?
The IUPAC name of 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid (CID 82326197) is 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid.
What is the SMILES notation for 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid?
The canonical SMILES for 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid is CCC(C(=O)O)N(CCC(=O)O)C(=O)C=C(C)C.
What is the InChIKey of 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid?
The InChIKey is CQMOMURRGOTMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-9(12(17)18)13(6-5-11(15)16)10(14)7-8(2)3/h7,9H,4-6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid?
2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid has a molecular weight of 257.29 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid is sourced from PubChem (CID 82326197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).