(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide

C23H27FN2O3 — CID 87133874

IUPAC(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide
SMILESCC(C)[C@H](NC(=O)CCc1ccc(F)cc1)C(=O)NC(C=O)Cc1ccccc1
InChIInChI=1S/C23H27FN2O3/c1-16(2)22(26-21(28)13-10-17-8-11-19(24)12-9-17)23(29)25-20(15-27)14-18-6-4-3-5-7-18/h3-9,11-12,15-16,20,22H,10,13-14H2,1-2H3,(H,25,29)(H,26,28)/t20?,22-/m0/s1
InChIKeyRCTCBTQLYAOUQS-IAXKEJLGSA-N
MW398.48 g/mol
LogP2.83
Rot. Bonds10

About (2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide

(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide (PubChem CID 87133874) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is (2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide
PubChem CID87133874
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide
SMILESCC(C)[C@H](NC(=O)CCc1ccc(F)cc1)C(=O)NC(C=O)Cc1ccccc1
InChIInChI=1S/C23H27FN2O3/c1-16(2)22(26-21(28)13-10-17-8-11-19(24)12-9-17)23(29)25-20(15-27)14-18-6-4-3-5-7-18/h3-9,11-12,15-16,20,22H,10,13-14H2,1-2H3,(H,25,29)(H,26,28)/t20?,22-/m0/s1
InChIKeyRCTCBTQLYAOUQS-IAXKEJLGSA-N
XLogP2.83
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide with MolForge

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Related Compounds

methyl 5-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-5-oxopentanoate
CID 56836252
methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate
CID 56836251
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327
dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate
CID 56836254
methyl 2-[2-[2-[2-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetate
CID 56836474
methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 88564812
3-(4-fluorophenyl)-N-(1-phenylethyl)propanamide
CID 47112649
(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide
CID 141392104
N-[(2R)-1-(4-fluorophenyl)-3-oxopropan-2-yl]acetamide
CID 87362710
phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56836695
2-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 4079657

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide?
The IUPAC name of (2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide (CID 87133874) is (2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide.
What is the SMILES notation for (2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide?
The canonical SMILES for (2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide is CC(C)[C@H](NC(=O)CCc1ccc(F)cc1)C(=O)NC(C=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide?
The InChIKey is RCTCBTQLYAOUQS-IAXKEJLGSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-16(2)22(26-21(28)13-10-17-8-11-19(24)12-9-17)23(29)25-20(15-27)14-18-6-4-3-5-7-18/h3-9,11-12,15-16,20,22H,10,13-14H2,1-2H3,(H,25,29)(H,26,28)/t20?,22-/m0/s1.
What are the key properties of (2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide?
(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide has a molecular weight of 398.48 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide is sourced from PubChem (CID 87133874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).