(2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid

C18H31NO5 — CID 91394787

IUPAC(2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid
SMILESCCCC=CCCCCCCC(=O)CC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(21)14-17(22)19-16(12-13-20)18(23)24/h4-5,16,20H,2-3,6-14H2,1H3,(H,19,22)(H,23,24)/t16-/m0/s1
InChIKeyRIDJHAARCKOUFK-INIZCTEOSA-N
MW341.45 g/mol
LogP2.59
Rot. Bonds15

About (2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid

(2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid (PubChem CID 91394787) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid
PubChem CID91394787
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name(2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid
SMILESCCCC=CCCCCCCC(=O)CC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(21)14-17(22)19-16(12-13-20)18(23)24/h4-5,16,20H,2-3,6-14H2,1H3,(H,19,22)(H,23,24)/t16-/m0/s1
InChIKeyRIDJHAARCKOUFK-INIZCTEOSA-N
XLogP2.59
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(2S)-2-(3-oxoicosanoylamino)pentanedioic acid
CID 141231737
(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
CID 91574406
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid (CID 91394787) is (2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid is CCCC=CCCCCCCC(=O)CC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid?
The InChIKey is RIDJHAARCKOUFK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-15(21)14-17(22)19-16(12-13-20)18(23)24/h4-5,16,20H,2-3,6-14H2,1H3,(H,19,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid?
(2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid has a molecular weight of 341.45 g/mol, XLogP of 2.59, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid is sourced from PubChem (CID 91394787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).