(2S)-4-methyl-2-(undecylideneamino)pentanoic acid

C17H33NO2 — CID 87991654

IUPAC(2S)-4-methyl-2-(undecylideneamino)pentanoic acid
SMILESCCCCCCCCCC/C=N/[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C17H33NO2/c1-4-5-6-7-8-9-10-11-12-13-18-16(17(19)20)14-15(2)3/h13,15-16H,4-12,14H2,1-3H3,(H,19,20)/b18-13+/t16-/m0/s1
InChIKeyJXUWVUMDIIJBOV-HZGBGQKMSA-N
MW283.46 g/mol
LogP5.09
Rot. Bonds13

About (2S)-4-methyl-2-(undecylideneamino)pentanoic acid

(2S)-4-methyl-2-(undecylideneamino)pentanoic acid (PubChem CID 87991654) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is (2S)-4-methyl-2-(undecylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(undecylideneamino)pentanoic acid
PubChem CID87991654
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name(2S)-4-methyl-2-(undecylideneamino)pentanoic acid
SMILESCCCCCCCCCC/C=N/[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C17H33NO2/c1-4-5-6-7-8-9-10-11-12-13-18-16(17(19)20)14-15(2)3/h13,15-16H,4-12,14H2,1-3H3,(H,19,20)/b18-13+/t16-/m0/s1
InChIKeyJXUWVUMDIIJBOV-HZGBGQKMSA-N
XLogP5.09
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 55.09
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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Related Compounds

(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 91819835
4-Methyl-2-(2-methylpropylideneamino)pentanoic acid
CID 14469826
4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 76225648
2-(Ethylideneamino)-4-methylpentanoic acid
CID 87797050
(2S)-3-methyl-2-(undecylideneamino)butanoic acid
CID 87991050
disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate
CID 89052369
(2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 101221776
sodium N-[(1S)-1-carboxy-2-methylpropyl]dodecanimidate
CID 101668457
sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate
CID 102065034
(2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid
CID 141005380
sodium;hydride;(2S)-4-methyl-2-(undecylideneamino)pentanoic acid
CID 173211622
sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid
CID 173211739

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(undecylideneamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(undecylideneamino)pentanoic acid (CID 87991654) is (2S)-4-methyl-2-(undecylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(undecylideneamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(undecylideneamino)pentanoic acid is CCCCCCCCCC/C=N/[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(undecylideneamino)pentanoic acid?
The InChIKey is JXUWVUMDIIJBOV-HZGBGQKMSA-N. The full InChI is InChI=1S/C17H33NO2/c1-4-5-6-7-8-9-10-11-12-13-18-16(17(19)20)14-15(2)3/h13,15-16H,4-12,14H2,1-3H3,(H,19,20)/b18-13+/t16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(undecylideneamino)pentanoic acid?
(2S)-4-methyl-2-(undecylideneamino)pentanoic acid has a molecular weight of 283.46 g/mol, XLogP of 5.09, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(undecylideneamino)pentanoic acid is sourced from PubChem (CID 87991654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).