[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate

C16H21NO4 — CID 7790319

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
SMILESCCCCC(=O)O[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C16H21NO4/c1-4-5-9-15(19)21-12(3)16(20)17-14-8-6-7-13(10-14)11(2)18/h6-8,10,12H,4-5,9H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyKQFSDFMIGROGHX-LBPRGKRZSA-N
MW291.35 g/mol
LogP2.95
Rot. Bonds7

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate (PubChem CID 7790319) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
PubChem CID7790319
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
SMILESCCCCC(=O)O[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C16H21NO4/c1-4-5-9-15(19)21-12(3)16(20)17-14-8-6-7-13(10-14)11(2)18/h6-8,10,12H,4-5,9H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyKQFSDFMIGROGHX-LBPRGKRZSA-N
XLogP2.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate
CID 16540185
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147708
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227088
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2458958
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306348
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764174
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 7524359
[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate
CID 98093239
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8609563
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 46814821

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate (CID 7790319) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate is CCCCC(=O)O[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate?
The InChIKey is KQFSDFMIGROGHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-5-9-15(19)21-12(3)16(20)17-14-8-6-7-13(10-14)11(2)18/h6-8,10,12H,4-5,9H2,1-3H3,(H,17,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate has a molecular weight of 291.35 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate is sourced from PubChem (CID 7790319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).