(2S)-2-[dodecanoyl(methyl)amino]propanoic acid

C16H31NO3 — CID 22850732

IUPAC(2S)-2-[dodecanoyl(methyl)amino]propanoic acid
SMILESCCCCCCCCCCCC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-12-13-15(18)17(3)14(2)16(19)20/h14H,4-13H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyLBWWHVIOWSHHLG-AWEZNQCLSA-N
MW285.43 g/mol
LogP3.84
Rot. Bonds12

About (2S)-2-[dodecanoyl(methyl)amino]propanoic acid

(2S)-2-[dodecanoyl(methyl)amino]propanoic acid (PubChem CID 22850732) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (2S)-2-[dodecanoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[dodecanoyl(methyl)amino]propanoic acid
PubChem CID22850732
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name(2S)-2-[dodecanoyl(methyl)amino]propanoic acid
SMILESCCCCCCCCCCCC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-12-13-15(18)17(3)14(2)16(19)20/h14H,4-13H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyLBWWHVIOWSHHLG-AWEZNQCLSA-N
XLogP3.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
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)-2-[dodecanoyl(methyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[dodecanoyl(methyl)amino]propanoic acid (CID 22850732) is (2S)-2-[dodecanoyl(methyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[dodecanoyl(methyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[dodecanoyl(methyl)amino]propanoic acid is CCCCCCCCCCCC(=O)N(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[dodecanoyl(methyl)amino]propanoic acid?
The InChIKey is LBWWHVIOWSHHLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-12-13-15(18)17(3)14(2)16(19)20/h14H,4-13H2,1-3H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[dodecanoyl(methyl)amino]propanoic acid?
(2S)-2-[dodecanoyl(methyl)amino]propanoic acid has a molecular weight of 285.43 g/mol, XLogP of 3.84, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[dodecanoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 22850732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).