[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate

C23H27FN2O4 — CID 123571788

IUPAC[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate
SMILESCC(C)[C@H](OC(=O)NCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CF
InChIInChI=1S/C23H27FN2O4/c1-16(2)21(30-23(29)25-15-18-11-7-4-8-12-18)22(28)26-19(20(27)14-24)13-17-9-5-3-6-10-17/h3-12,16,19,21H,13-15H2,1-2H3,(H,25,29)(H,26,28)/t19?,21-/m0/s1
InChIKeyMLIRKSRJQQHTAP-QWAKEFERSA-N
MW414.48 g/mol
LogP3.20
Rot. Bonds10

About [(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate

[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate (PubChem CID 123571788) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is [(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate
PubChem CID123571788
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate
SMILESCC(C)[C@H](OC(=O)NCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CF
InChIInChI=1S/C23H27FN2O4/c1-16(2)21(30-23(29)25-15-18-11-7-4-8-12-18)22(28)26-19(20(27)14-24)13-17-9-5-3-6-10-17/h3-12,16,19,21H,13-15H2,1-2H3,(H,25,29)(H,26,28)/t19?,21-/m0/s1
InChIKeyMLIRKSRJQQHTAP-QWAKEFERSA-N
XLogP3.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate with MolForge

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Related Compounds

[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] carbamate
CID 88920717
(2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 102330804
[1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane
CID 161179927
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009
tert-butyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10834469
(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 102330813
[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate
CID 134865805
[1-(2-aminoethylamino)-1-oxopropan-2-yl] N-benzylcarbamate
CID 162689535
[(2R)-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate
CID 144705783
benzyl N-[(2S)-1-[[(2R)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7023051
[(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate
CID 101092288

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate?
The IUPAC name of [(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate (CID 123571788) is [(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate.
What is the SMILES notation for [(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate?
The canonical SMILES for [(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate is CC(C)[C@H](OC(=O)NCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CF.
What is the InChIKey of [(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate?
The InChIKey is MLIRKSRJQQHTAP-QWAKEFERSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-16(2)21(30-23(29)25-15-18-11-7-4-8-12-18)22(28)26-19(20(27)14-24)13-17-9-5-3-6-10-17/h3-12,16,19,21H,13-15H2,1-2H3,(H,25,29)(H,26,28)/t19?,21-/m0/s1.
What are the key properties of [(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate?
[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate has a molecular weight of 414.48 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate is sourced from PubChem (CID 123571788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).