(2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid

C14H27NO2 — CID 141005380

IUPAC(2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid
SMILESCCCCCCC/C=N/[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C14H27NO2/c1-4-6-7-8-9-10-11-15-13(14(16)17)12(3)5-2/h11-13H,4-10H2,1-3H3,(H,16,17)/b15-11+/t12-,13-/m0/s1
InChIKeyUAKKWGGWDZTEGJ-RFLGGOROSA-N
MW241.37 g/mol
LogP3.92
Rot. Bonds10

About (2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid

(2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid (PubChem CID 141005380) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid
PubChem CID141005380
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid
SMILESCCCCCCC/C=N/[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C14H27NO2/c1-4-6-7-8-9-10-11-15-13(14(16)17)12(3)5-2/h11-13H,4-10H2,1-3H3,(H,16,17)/b15-11+/t12-,13-/m0/s1
InChIKeyUAKKWGGWDZTEGJ-RFLGGOROSA-N
XLogP3.92
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid (CID 141005380) is (2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid is CCCCCCC/C=N/[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid?
The InChIKey is UAKKWGGWDZTEGJ-RFLGGOROSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-6-7-8-9-10-11-15-13(14(16)17)12(3)5-2/h11-13H,4-10H2,1-3H3,(H,16,17)/b15-11+/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid?
(2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid has a molecular weight of 241.37 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid is sourced from PubChem (CID 141005380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).