(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide

C12H26N2O2 — CID 141156692

IUPAC(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide
SMILESCCCCCCCCNC(=O)[C@@H](O)[C@H](C)N
InChIInChI=1S/C12H26N2O2/c1-3-4-5-6-7-8-9-14-12(16)11(15)10(2)13/h10-11,15H,3-9,13H2,1-2H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyCUPFOFJKULCOCH-QWRGUYRKSA-N
MW230.35 g/mol
LogP1.17
Rot. Bonds9

About (2S,3S)-3-amino-2-hydroxy-N-octylbutanamide

(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide (PubChem CID 141156692) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is (2S,3S)-3-amino-2-hydroxy-N-octylbutanamide.

Molecular Properties

Compound Name(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide
PubChem CID141156692
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Name(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide
SMILESCCCCCCCCNC(=O)[C@@H](O)[C@H](C)N
InChIInChI=1S/C12H26N2O2/c1-3-4-5-6-7-8-9-14-12(16)11(15)10(2)13/h10-11,15H,3-9,13H2,1-2H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyCUPFOFJKULCOCH-QWRGUYRKSA-N
XLogP1.17
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
2-amino-3-hydroxy-N-octylbutanamide
CID 90110768
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575
(2R)-2-amino-N-tetradecylbutanamide
CID 158842614
(2S)-2-amino-3-methyl-N-octadecylpentanamide
CID 58604652
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
2-amino-N-hexylhexanamide
CID 60852762
2,3-diamino-N-octadecylpropanamide
CID 158457421
(2S)-3-amino-N-hexyl-2-methylpropanamide
CID 166872434
(2R)-2-amino-3-hydroxy-N-octylpropanamide
CID 82675053
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
(2S)-2-amino-3-methyl-N-pentylpentanamide
CID 22690936

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-2-hydroxy-N-octylbutanamide?
The IUPAC name of (2S,3S)-3-amino-2-hydroxy-N-octylbutanamide (CID 141156692) is (2S,3S)-3-amino-2-hydroxy-N-octylbutanamide.
What is the SMILES notation for (2S,3S)-3-amino-2-hydroxy-N-octylbutanamide?
The canonical SMILES for (2S,3S)-3-amino-2-hydroxy-N-octylbutanamide is CCCCCCCCNC(=O)[C@@H](O)[C@H](C)N.
What is the InChIKey of (2S,3S)-3-amino-2-hydroxy-N-octylbutanamide?
The InChIKey is CUPFOFJKULCOCH-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-3-4-5-6-7-8-9-14-12(16)11(15)10(2)13/h10-11,15H,3-9,13H2,1-2H3,(H,14,16)/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-3-amino-2-hydroxy-N-octylbutanamide?
(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide has a molecular weight of 230.35 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-2-hydroxy-N-octylbutanamide is sourced from PubChem (CID 141156692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).