2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid

C14H23NO5 — CID 82326196

IUPAC2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid
SMILESCC(C)=CC(=O)N(CCC(=O)O)C(CC(C)C)C(=O)O
InChIInChI=1S/C14H23NO5/c1-9(2)7-11(14(19)20)15(6-5-13(17)18)12(16)8-10(3)4/h8-9,11H,5-7H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyFUQBMHSXTPEXHR-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.76
Rot. Bonds8

About 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid

2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid (PubChem CID 82326196) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid
PubChem CID82326196
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid
SMILESCC(C)=CC(=O)N(CCC(=O)O)C(CC(C)C)C(=O)O
InChIInChI=1S/C14H23NO5/c1-9(2)7-11(14(19)20)15(6-5-13(17)18)12(16)8-10(3)4/h8-9,11H,5-7H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyFUQBMHSXTPEXHR-UHFFFAOYSA-N
XLogP1.76
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.76
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]butanoic acid
CID 82326197
3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326154
2-[2-carboxyethyl(cyanomethyl)amino]-4-methylpentanoic acid
CID 82328526
(2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid
CID 174693091
(2S)-4-methyl-2-[2-methylpropanoyl(2-methylpropyl)amino]pentanoic acid
CID 54292469
(2S)-2-(dibromoamino)-4-methylpentanoic acid
CID 57045725
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
2-[2-carboxypropyl(3-methylbut-2-enoyl)amino]-3-methylbutanoic acid
CID 82326245
6-methyl-4-oxohept-5-enoic acid
CID 54106294
(2S)-2-[carboxy-[2-[(2,2-diphenylacetyl)amino]ethyl]amino]-4-methylpentanoic acid
CID 70084837
2-[2-carboxyethyl(propan-2-yl)amino]butanoic acid
CID 82328618
(2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid
CID 174649124

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid (CID 82326196) is 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid is CC(C)=CC(=O)N(CCC(=O)O)C(CC(C)C)C(=O)O.
What is the InChIKey of 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid?
The InChIKey is FUQBMHSXTPEXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-9(2)7-11(14(19)20)15(6-5-13(17)18)12(16)8-10(3)4/h8-9,11H,5-7H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid?
2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid has a molecular weight of 285.34 g/mol, XLogP of 1.76, 8 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]-4-methylpentanoic acid is sourced from PubChem (CID 82326196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).