phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C22H26N2O5 — CID 56836695

IUPACphenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CC(C=O)NC(=O)[C@@H](NC(=O)Oc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H26N2O5/c1-15(2)20(24-22(27)29-19-7-5-4-6-8-19)21(26)23-17(14-25)13-16-9-11-18(28-3)12-10-16/h4-12,14-15,17,20H,13H2,1-3H3,(H,23,26)(H,24,27)/t17?,20-/m0/s1
InChIKeyWWPIWCRMIDEFRM-OZBJMMHXSA-N
MW398.46 g/mol
LogP2.73
Rot. Bonds9

About phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56836695) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID56836695
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namephenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CC(C=O)NC(=O)[C@@H](NC(=O)Oc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H26N2O5/c1-15(2)20(24-22(27)29-19-7-5-4-6-8-19)21(26)23-17(14-25)13-16-9-11-18(28-3)12-10-16/h4-12,14-15,17,20H,13H2,1-3H3,(H,23,26)(H,24,27)/t17?,20-/m0/s1
InChIKeyWWPIWCRMIDEFRM-OZBJMMHXSA-N
XLogP2.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 88564812
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
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
(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 14186251
(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide
CID 87133874
tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate
CID 91581048
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 163042712
phenyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 18972767
[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 66747953
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56836695) is phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(CC(C=O)NC(=O)[C@@H](NC(=O)Oc2ccccc2)C(C)C)cc1.
What is the InChIKey of phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WWPIWCRMIDEFRM-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15(2)20(24-22(27)29-19-7-5-4-6-8-19)21(26)23-17(14-25)13-16-9-11-18(28-3)12-10-16/h4-12,14-15,17,20H,13H2,1-3H3,(H,23,26)(H,24,27)/t17?,20-/m0/s1.
What are the key properties of phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56836695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).