(2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid

C9H17NO3 — CID 54143761

IUPAC(2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid
SMILESCCC=CC[C@@H](O)[C@H](NC)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-5-6-7(11)8(10-2)9(12)13/h4-5,7-8,10-11H,3,6H2,1-2H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyOCWPPXXUBAOJLO-SFYZADRCSA-N
MW187.24 g/mol
LogP0.38
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid

(2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid (PubChem CID 54143761) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid
PubChem CID54143761
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid
SMILESCCC=CC[C@@H](O)[C@H](NC)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-5-6-7(11)8(10-2)9(12)13/h4-5,7-8,10-11H,3,6H2,1-2H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyOCWPPXXUBAOJLO-SFYZADRCSA-N
XLogP0.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2E)-2-Buten-1-yl-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid
CID 11769539
3-Hydroxy-4,4-dimethyl-2-(methylamino)-6-octenoic acid
CID 5288090
4-But-2-en-1-yl-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid
CID 53643412
2-Methylamino-3-hydroxy-4-methyl-6-octenoic acid
CID 494491
(E,2S,3R)-3-hydroxy-2-(methylamino)oct-6-enoic acid
CID 14162012
(4r)-N-methyl-4-butenyl-4-methyl-l-threonine
CID 54153542
(4r)-4-((e)-butenyl)-4,N-dimethyl-l-threonine
CID 87170184
(4r)-4[(e)-2-butenyl]-4,-N-dimethyl-l-threonine
CID 87917864
3-Hydroxy-2-(icosa-5,8,11,14-tetraenoylamino)butanoic acid
CID 91602744
4-Butenyl-4-methyl-threonine
CID 129670775
N-nervonyl threonine
CID 141058785
(E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid
CID 5932514

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid (CID 54143761) is (2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid is CCC=CC[C@@H](O)[C@H](NC)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid?
The InChIKey is OCWPPXXUBAOJLO-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-5-6-7(11)8(10-2)9(12)13/h4-5,7-8,10-11H,3,6H2,1-2H3,(H,12,13)/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid?
(2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(methylamino)oct-5-enoic acid is sourced from PubChem (CID 54143761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).