(2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid

C21H41NO5 — CID 10834102

IUPAC(2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid
SMILESCCCCCCC(=O)CCCCCCCCCC[C@H](O)[C@@](N)(CO)C(=O)O
InChIInChI=1S/C21H41NO5/c1-2-3-4-11-14-18(24)15-12-9-7-5-6-8-10-13-16-19(25)21(22,17-23)20(26)27/h19,23,25H,2-17,22H2,1H3,(H,26,27)/t19-,21-/m0/s1
InChIKeyJVVUMRUWQBAVNC-FPOVZHCZSA-N
MW387.56 g/mol
LogP3.56
Rot. Bonds19

About (2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid

(2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid (PubChem CID 10834102) has the molecular formula C21H41NO5 and a molecular weight of 387.56 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid
PubChem CID10834102
Molecular FormulaC21H41NO5
Molecular Weight387.56 g/mol
Exact Mass387.30
IUPAC Name(2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid
SMILESCCCCCCC(=O)CCCCCCCCCC[C@H](O)[C@@](N)(CO)C(=O)O
InChIInChI=1S/C21H41NO5/c1-2-3-4-11-14-18(24)15-12-9-7-5-6-8-10-13-16-19(25)21(22,17-23)20(26)27/h19,23,25H,2-17,22H2,1H3,(H,26,27)/t19-,21-/m0/s1
InChIKeyJVVUMRUWQBAVNC-FPOVZHCZSA-N
XLogP3.56
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic 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

(E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid
CID 24798244
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
25-hydroxyhexatetracontan-21-one
CID 163029416
(10S)-10-hydroxyhentriacontan-4-one
CID 162996297
(3R)-3-hydroxytriacontan-11-one
CID 163074404
(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid
CID 44817672
23-dodecylpentatriacontan-12-one
CID 140659228
1,8-dihydroxyhexacosan-4-one
CID 141328013
decane-1,2-diol;decanoic acid
CID 174865520
(E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid
CID 162987229
nonatriacontane-8,29-dione
CID 150237018
11-hydroxynonadecan-9-one
CID 100944351

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid (CID 10834102) is (2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid is CCCCCCC(=O)CCCCCCCCCC[C@H](O)[C@@](N)(CO)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid?
The InChIKey is JVVUMRUWQBAVNC-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H41NO5/c1-2-3-4-11-14-18(24)15-12-9-7-5-6-8-10-13-16-19(25)21(22,17-23)20(26)27/h19,23,25H,2-17,22H2,1H3,(H,26,27)/t19-,21-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid?
(2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid has a molecular weight of 387.56 g/mol, XLogP of 3.56, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid is sourced from PubChem (CID 10834102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).