(2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid

C16H27NO4 — CID 14074396

IUPAC(2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid
SMILESCCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C16H27NO4/c1-3-4-5-6-7-8-9-10-11-12-14(19)17-15(13(2)18)16(20)21/h9-13,15,18H,3-8H2,1-2H3,(H,17,19)(H,20,21)/b10-9+,12-11+/t13-,15+/m1/s1
InChIKeyIGHYFQQHVWTTSJ-BEDMVMDTSA-N
MW297.40 g/mol
LogP2.41
Rot. Bonds11

About (2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid (PubChem CID 14074396) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid
PubChem CID14074396
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name(2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid
SMILESCCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C16H27NO4/c1-3-4-5-6-7-8-9-10-11-12-14(19)17-15(13(2)18)16(20)21/h9-13,15,18H,3-8H2,1-2H3,(H,17,19)(H,20,21)/b10-9+,12-11+/t13-,15+/m1/s1
InChIKeyIGHYFQQHVWTTSJ-BEDMVMDTSA-N
XLogP2.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid (CID 14074396) is (2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid is CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is IGHYFQQHVWTTSJ-BEDMVMDTSA-N. The full InChI is InChI=1S/C16H27NO4/c1-3-4-5-6-7-8-9-10-11-12-14(19)17-15(13(2)18)16(20)21/h9-13,15,18H,3-8H2,1-2H3,(H,17,19)(H,20,21)/b10-9+,12-11+/t13-,15+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 297.40 g/mol, XLogP of 2.41, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 14074396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).