(E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid

C10H19NO3 — CID 13255025

IUPAC(E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid
SMILESC/C=C/C[C@H](C)[C@@H](O)[C@H](NC)C(=O)O
InChIInChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8-,9+/m0/s1
InChIKeyAHQFCPOIMVMDEZ-VSXNJVAHSA-N
MW201.27 g/mol
LogP0.62
Rot. Bonds6

About (E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid

(E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid (PubChem CID 13255025) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid
PubChem CID13255025
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid
SMILESC/C=C/C[C@H](C)[C@@H](O)[C@H](NC)C(=O)O
InChIInChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8-,9+/m0/s1
InChIKeyAHQFCPOIMVMDEZ-VSXNJVAHSA-N
XLogP0.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid with MolForge

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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
2-Amino-4-(2E)-2-buten-1-yl-2,4,5-trideoxy-L-xylonic acid
CID 5282047
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)-4-[(e)-2-Butenyl]-4-methyl-l-thre-onine
CID 21158533
(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoic acid
CID 22823701
4-Butenylmethylthreonine
CID 54143761
(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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid?
The IUPAC name of (E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid (CID 13255025) is (E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid.
What is the SMILES notation for (E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid?
The canonical SMILES for (E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid is C/C=C/C[C@H](C)[C@@H](O)[C@H](NC)C(=O)O.
What is the InChIKey of (E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid?
The InChIKey is AHQFCPOIMVMDEZ-VSXNJVAHSA-N. The full InChI is InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8-,9+/m0/s1.
What are the key properties of (E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid?
(E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid is sourced from PubChem (CID 13255025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).