(2S)-3-methyl-2-(undecylideneamino)butanoic acid

C16H31NO2 — CID 87991050

IUPAC(2S)-3-methyl-2-(undecylideneamino)butanoic acid
SMILESCCCCCCCCCC/C=N/[C@H](C(=O)O)C(C)C
InChIInChI=1S/C16H31NO2/c1-4-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19/h13-15H,4-12H2,1-3H3,(H,18,19)/b17-13+/t15-/m0/s1
InChIKeyOOOPAJKOJMOWJS-XOAFGZPJSA-N
MW269.43 g/mol
LogP4.70
Rot. Bonds12

About (2S)-3-methyl-2-(undecylideneamino)butanoic acid

(2S)-3-methyl-2-(undecylideneamino)butanoic acid (PubChem CID 87991050) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (2S)-3-methyl-2-(undecylideneamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(undecylideneamino)butanoic acid
PubChem CID87991050
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name(2S)-3-methyl-2-(undecylideneamino)butanoic acid
SMILESCCCCCCCCCC/C=N/[C@H](C(=O)O)C(C)C
InChIInChI=1S/C16H31NO2/c1-4-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19/h13-15H,4-12H2,1-3H3,(H,18,19)/b17-13+/t15-/m0/s1
InChIKeyOOOPAJKOJMOWJS-XOAFGZPJSA-N
XLogP4.70
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.70
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)-3-methyl-2-(undecylideneamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(undecylideneamino)butanoic acid (CID 87991050) is (2S)-3-methyl-2-(undecylideneamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(undecylideneamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(undecylideneamino)butanoic acid is CCCCCCCCCC/C=N/[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(undecylideneamino)butanoic acid?
The InChIKey is OOOPAJKOJMOWJS-XOAFGZPJSA-N. The full InChI is InChI=1S/C16H31NO2/c1-4-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19/h13-15H,4-12H2,1-3H3,(H,18,19)/b17-13+/t15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(undecylideneamino)butanoic acid?
(2S)-3-methyl-2-(undecylideneamino)butanoic acid has a molecular weight of 269.43 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(undecylideneamino)butanoic acid is sourced from PubChem (CID 87991050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).