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

C17H35NO2 — CID 15839076

IUPAC(2S)-4-methyl-2-(undecylamino)pentanoic acid
SMILESCCCCCCCCCCCN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-18-16(17(19)20)14-15(2)3/h15-16,18H,4-14H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyJFPMFGJQZPIYBQ-INIZCTEOSA-N
MW285.47 g/mol
LogP4.61
Rot. Bonds14

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

(2S)-4-methyl-2-(undecylamino)pentanoic acid (PubChem CID 15839076) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is (2S)-4-methyl-2-(undecylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(undecylamino)pentanoic acid
PubChem CID15839076
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Name(2S)-4-methyl-2-(undecylamino)pentanoic acid
SMILESCCCCCCCCCCCN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-18-16(17(19)20)14-15(2)3/h15-16,18H,4-14H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyJFPMFGJQZPIYBQ-INIZCTEOSA-N
XLogP4.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(undecylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(undecylamino)pentanoic acid (CID 15839076) is (2S)-4-methyl-2-(undecylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(undecylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(undecylamino)pentanoic acid is CCCCCCCCCCCN[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(undecylamino)pentanoic acid?
The InChIKey is JFPMFGJQZPIYBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-18-16(17(19)20)14-15(2)3/h15-16,18H,4-14H2,1-3H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(undecylamino)pentanoic acid?
(2S)-4-methyl-2-(undecylamino)pentanoic acid has a molecular weight of 285.47 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(undecylamino)pentanoic acid is sourced from PubChem (CID 15839076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).