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

C22H43NO3 — CID 20689915

IUPAC(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23(3)20(2)22(25)26/h20H,4-19H2,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyRTEOJVISIZKRIS-FQEVSTJZSA-N
MW369.59 g/mol
LogP6.18
Rot. Bonds18

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

(2S)-2-[methyl(octadecanoyl)amino]propanoic acid (PubChem CID 20689915) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is (2S)-2-[methyl(octadecanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
PubChem CID20689915
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Name(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C)[C@@H](C)C(=O)O
InChIInChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23(3)20(2)22(25)26/h20H,4-19H2,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyRTEOJVISIZKRIS-FQEVSTJZSA-N
XLogP6.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 56.18
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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Related Compounds

2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
ethane;N-methyl-N-propan-2-ylnonanamide
CID 142045586
N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methylnonanamide
CID 65448406
bis[[(2S)-2-[methyl(octadecanoyl)amino]propanoyl]oxy]alumanyl (2S)-2-[methyl(octadecanoyl)amino]propanoate
CID 139835757
(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid
CID 10945558
2-[methyl(tetradecanoyl)amino]pentanoic acid
CID 175341012
2-[6-acetamidohexanoyl(methyl)amino]propanoic acid
CID 55096871
(2R)-2-[methyl-(2-pentoxyacetyl)amino]propanoic acid
CID 97098347
(2S)-2-[2-hydroxyethyl(tetradecanoyl)amino]propanoic acid
CID 54563283
N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methylhexanamide
CID 76928101
N-(4-aminobutan-2-yl)-N-methylheptanamide
CID 114751924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(octadecanoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[methyl(octadecanoyl)amino]propanoic acid (CID 20689915) is (2S)-2-[methyl(octadecanoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl(octadecanoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[methyl(octadecanoyl)amino]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)N(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[methyl(octadecanoyl)amino]propanoic acid?
The InChIKey is RTEOJVISIZKRIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23(3)20(2)22(25)26/h20H,4-19H2,1-3H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[methyl(octadecanoyl)amino]propanoic acid?
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid has a molecular weight of 369.59 g/mol, XLogP of 6.18, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(octadecanoyl)amino]propanoic acid is sourced from PubChem (CID 20689915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).