(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid

C12H19NO3 — CID 61132393

IUPAC(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid
SMILESCC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C12H19NO3/c1-4-6-7-8-10(14)13-11(12(15)16)9(3)5-2/h4,6-9,11H,5H2,1-3H3,(H,13,14)(H,15,16)/t9-,11-/m0/s1
InChIKeyXXMJBUOPOHNCOM-ONGXEEELSA-N
MW225.29 g/mol
LogP1.73
Rot. Bonds6

About (2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid

(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid (PubChem CID 61132393) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid
PubChem CID61132393
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid
SMILESCC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C12H19NO3/c1-4-6-7-8-10(14)13-11(12(15)16)9(3)5-2/h4,6-9,11H,5H2,1-3H3,(H,13,14)(H,15,16)/t9-,11-/m0/s1
InChIKeyXXMJBUOPOHNCOM-ONGXEEELSA-N
XLogP1.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid
CID 103790459
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid
CID 139812822
(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
CID 114287498
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073
(2E)-N-heptan-2-ylhexa-2,4-dienamide
CID 78841357
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid
CID 21402667
(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172040
(2S)-5-ethoxy-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-oxopentanoic acid
CID 107039208

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid (CID 61132393) is (2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid is CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid?
The InChIKey is XXMJBUOPOHNCOM-ONGXEEELSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-6-7-8-10(14)13-11(12(15)16)9(3)5-2/h4,6-9,11H,5H2,1-3H3,(H,13,14)(H,15,16)/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 61132393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).