[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate

C21H33NO3 — CID 98093239

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)Nc1ccccc1
InChIInChI=1S/C21H33NO3/c1-3-4-5-6-7-8-9-10-14-17-20(23)25-18(2)21(24)22-19-15-12-11-13-16-19/h11-13,15-16,18H,3-10,14,17H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyMYRDUMWBYFOSFH-SFHVURJKSA-N
MW347.50 g/mol
LogP5.48
Rot. Bonds13

About [(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate

[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate (PubChem CID 98093239) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate
PubChem CID98093239
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)Nc1ccccc1
InChIInChI=1S/C21H33NO3/c1-3-4-5-6-7-8-9-10-14-17-20(23)25-18(2)21(24)22-19-15-12-11-13-16-19/h11-13,15-16,18H,3-10,14,17H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyMYRDUMWBYFOSFH-SFHVURJKSA-N
XLogP5.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962650
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pentanoate
CID 7790407
(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate
CID 5078511
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
(1-anilino-1-oxopropan-2-yl) 3-[(2-phenylacetyl)amino]propanoate
CID 46695851
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
N-phenylpentacosanamide
CID 19025260
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
N-phenylheptatetracontanamide
CID 150503307
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 7132411

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate (CID 98093239) is [(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H](C)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate?
The InChIKey is MYRDUMWBYFOSFH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33NO3/c1-3-4-5-6-7-8-9-10-14-17-20(23)25-18(2)21(24)22-19-15-12-11-13-16-19/h11-13,15-16,18H,3-10,14,17H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate?
[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate has a molecular weight of 347.50 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate is sourced from PubChem (CID 98093239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).