(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid

C10H13NO5 — CID 114287498

IUPAC(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
SMILESCC=CC=CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H13NO5/c1-2-3-4-5-8(12)11-7(10(15)16)6-9(13)14/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyGAUUQJNWHVTFRB-ZETCQYMHSA-N
MW227.22 g/mol
LogP0.16
Rot. Bonds6

About (2S)-2-(hexa-2,4-dienoylamino)butanedioic acid

(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid (PubChem CID 114287498) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2S)-2-(hexa-2,4-dienoylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
PubChem CID114287498
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
SMILESCC=CC=CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H13NO5/c1-2-3-4-5-8(12)11-7(10(15)16)6-9(13)14/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyGAUUQJNWHVTFRB-ZETCQYMHSA-N
XLogP0.16
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid
CID 163123713
(2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114004624
(2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid
CID 107039208
(2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894210
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate
CID 43407051
2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid
CID 43467877
(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid
CID 61132393
N-butan-2-ylhexa-2,4-dienamide
CID 76545623
2-(but-2-enoylamino)-3-sulfanylpropanoic acid
CID 175605206
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814
N-(4-hydroxybutan-2-yl)hexa-2,4-dienamide
CID 115283586
3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid
CID 77070699

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexa-2,4-dienoylamino)butanedioic acid?
The IUPAC name of (2S)-2-(hexa-2,4-dienoylamino)butanedioic acid (CID 114287498) is (2S)-2-(hexa-2,4-dienoylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(hexa-2,4-dienoylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(hexa-2,4-dienoylamino)butanedioic acid is CC=CC=CC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(hexa-2,4-dienoylamino)butanedioic acid?
The InChIKey is GAUUQJNWHVTFRB-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO5/c1-2-3-4-5-8(12)11-7(10(15)16)6-9(13)14/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-(hexa-2,4-dienoylamino)butanedioic acid?
(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid has a molecular weight of 227.22 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexa-2,4-dienoylamino)butanedioic acid is sourced from PubChem (CID 114287498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).