2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid

C14H23NO5 — CID 82326245

IUPAC2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid
SMILESCC(C)=CC(=O)N(CC(C)C(=O)O)C(C(=O)O)C(C)C
InChIInChI=1S/C14H23NO5/c1-8(2)6-11(16)15(7-10(5)13(17)18)12(9(3)4)14(19)20/h6,9-10,12H,7H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyMYUMHRVTGKKZGF-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.61
Rot. Bonds7

About 2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid

2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid (PubChem CID 82326245) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid
PubChem CID82326245
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid
SMILESCC(C)=CC(=O)N(CC(C)C(=O)O)C(C(=O)O)C(C)C
InChIInChI=1S/C14H23NO5/c1-8(2)6-11(16)15(7-10(5)13(17)18)12(9(3)4)14(19)20/h6,9-10,12H,7H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyMYUMHRVTGKKZGF-UHFFFAOYSA-N
XLogP1.61
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.61
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-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid
CID 82329385
2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid
CID 82326196
2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]butanoic acid
CID 82326197
2-[2-carboxypropyl(2-ethylbutanoyl)amino]butanoic acid
CID 82323920
3-[ethyl(3-methylbut-2-enyl)amino]-2-methylpropanoic acid
CID 62853147
3-methyl-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]butanoic acid
CID 106916274
3-[butan-2-yl(2-methylpropanoyl)amino]-2-methylpropanoic acid
CID 82323658
3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid
CID 82326260
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid
CID 82045020
2-[2-carboxypropyl(2-methylpropanoyl)amino]butanoic acid
CID 82323705
2-(dimethylamino)-3-methylbutanoic acid;hydrochloride
CID 71299250

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid (CID 82326245) is 2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid is CC(C)=CC(=O)N(CC(C)C(=O)O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid?
The InChIKey is MYUMHRVTGKKZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-8(2)6-11(16)15(7-10(5)13(17)18)12(9(3)4)14(19)20/h6,9-10,12H,7H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid?
2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid has a molecular weight of 285.34 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 82326245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).