(2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid

C18H35NO4 — CID 174767583

IUPAC(2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid
SMILESCCCCCCCCCCCCCC(=O)C[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(20)14-16(21)17(19)18(22)23/h16-17,21H,2-14,19H2,1H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyVAIMTYNIPKJSCK-SJORKVTESA-N
MW329.48 g/mol
LogP3.42
Rot. Bonds16

About (2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid

(2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid (PubChem CID 174767583) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid
PubChem CID174767583
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name(2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid
SMILESCCCCCCCCCCCCCC(=O)C[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(20)14-16(21)17(19)18(22)23/h16-17,21H,2-14,19H2,1H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyVAIMTYNIPKJSCK-SJORKVTESA-N
XLogP3.42
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-4-oxodecanoic acid
CID 54543657
2-methylhexadecan-4-one
CID 63411798
(2R)-2-methyl-4-oxopentadecanoic acid
CID 163018210
2-hydroxyundecan-4-one
CID 57218315
(2S)-2-amino-3-hydroxyheptanoic acid
CID 139775906
(2R)-2-amino-4-methyl-6-oxohenicosanoic acid
CID 90102873
(2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal
CID 87665876
19-aminooctatriacontane-18,21-dione
CID 163964320
4-aminotridecan-6-one
CID 116607784
(2S)-2-amino-3-tetradecanoylpentanedioic acid
CID 166523783
2-methylhexadecane-4,7-dione
CID 57053022
(2S)-2-amino-3-hydroxypentanoic acid;hydrochloride
CID 87786903

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid (CID 174767583) is (2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid is CCCCCCCCCCCCCC(=O)C[C@@H](O)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid?
The InChIKey is VAIMTYNIPKJSCK-SJORKVTESA-N. The full InChI is InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(20)14-16(21)17(19)18(22)23/h16-17,21H,2-14,19H2,1H3,(H,22,23)/t16-,17+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid?
(2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid has a molecular weight of 329.48 g/mol, XLogP of 3.42, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid is sourced from PubChem (CID 174767583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).