2-decyl-2-(prop-2-enoylamino)propanedioic acid

C16H27NO5 — CID 151234085

IUPAC2-decyl-2-(prop-2-enoylamino)propanedioic acid
SMILESC=CC(=O)NC(CCCCCCCCCC)(C(=O)O)C(=O)O
InChIInChI=1S/C16H27NO5/c1-3-5-6-7-8-9-10-11-12-16(14(19)20,15(21)22)17-13(18)4-2/h4H,2-3,5-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyNOXGETFPUQURTA-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.73
Rot. Bonds13

About 2-decyl-2-(prop-2-enoylamino)propanedioic acid

2-decyl-2-(prop-2-enoylamino)propanedioic acid (PubChem CID 151234085) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-decyl-2-(prop-2-enoylamino)propanedioic acid.

Molecular Properties

Compound Name2-decyl-2-(prop-2-enoylamino)propanedioic acid
PubChem CID151234085
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name2-decyl-2-(prop-2-enoylamino)propanedioic acid
SMILESC=CC(=O)NC(CCCCCCCCCC)(C(=O)O)C(=O)O
InChIInChI=1S/C16H27NO5/c1-3-5-6-7-8-9-10-11-12-16(14(19)20,15(21)22)17-13(18)4-2/h4H,2-3,5-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyNOXGETFPUQURTA-UHFFFAOYSA-N
XLogP2.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-decyl-2-(prop-2-enoylamino)propanedioic 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 2-decyl-2-(prop-2-enoylamino)propanedioic acid?
The IUPAC name of 2-decyl-2-(prop-2-enoylamino)propanedioic acid (CID 151234085) is 2-decyl-2-(prop-2-enoylamino)propanedioic acid.
What is the SMILES notation for 2-decyl-2-(prop-2-enoylamino)propanedioic acid?
The canonical SMILES for 2-decyl-2-(prop-2-enoylamino)propanedioic acid is C=CC(=O)NC(CCCCCCCCCC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-decyl-2-(prop-2-enoylamino)propanedioic acid?
The InChIKey is NOXGETFPUQURTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-3-5-6-7-8-9-10-11-12-16(14(19)20,15(21)22)17-13(18)4-2/h4H,2-3,5-12H2,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-decyl-2-(prop-2-enoylamino)propanedioic acid?
2-decyl-2-(prop-2-enoylamino)propanedioic acid has a molecular weight of 313.39 g/mol, XLogP of 2.73, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-2-(prop-2-enoylamino)propanedioic acid is sourced from PubChem (CID 151234085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).