(2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid

C18H37NO4 — CID 132838897

IUPAC(2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid
SMILESCCCCCC[C@@H](O)CCCCCCCC[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C18H37NO4/c1-2-3-4-9-12-15(20)13-10-7-5-6-8-11-14-16(21)17(19)18(22)23/h15-17,20-21H,2-14,19H2,1H3,(H,22,23)/t15-,16-,17+/m1/s1
InChIKeyYQZPQSWEHQDLFL-ZACQAIPSSA-N
MW331.50 g/mol
LogP3.21
Rot. Bonds16

About (2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid

(2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid (PubChem CID 132838897) has the molecular formula C18H37NO4 and a molecular weight of 331.50 g/mol. Its IUPAC name is (2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid.

Molecular Properties

Compound Name(2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid
PubChem CID132838897
Molecular FormulaC18H37NO4
Molecular Weight331.50 g/mol
Exact Mass331.27
IUPAC Name(2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid
SMILESCCCCCC[C@@H](O)CCCCCCCC[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C18H37NO4/c1-2-3-4-9-12-15(20)13-10-7-5-6-8-11-14-16(21)17(19)18(22)23/h15-17,20-21H,2-14,19H2,1H3,(H,22,23)/t15-,16-,17+/m1/s1
InChIKeyYQZPQSWEHQDLFL-ZACQAIPSSA-N
XLogP3.21
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid?
The IUPAC name of (2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid (CID 132838897) is (2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid.
What is the SMILES notation for (2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid?
The canonical SMILES for (2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid is CCCCCC[C@@H](O)CCCCCCCC[C@@H](O)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid?
The InChIKey is YQZPQSWEHQDLFL-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H37NO4/c1-2-3-4-9-12-15(20)13-10-7-5-6-8-11-14-16(21)17(19)18(22)23/h15-17,20-21H,2-14,19H2,1H3,(H,22,23)/t15-,16-,17+/m1/s1.
What are the key properties of (2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid?
(2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid has a molecular weight of 331.50 g/mol, XLogP of 3.21, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid is sourced from PubChem (CID 132838897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).