benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate

C27H28N2O4 — CID 139683849

IUPACbenzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate
SMILESCC(=O)[C@H](Cc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)CCc1ccccc1
InChIInChI=1S/C27H28N2O4/c1-21(30)25(19-23-13-7-3-8-14-23)29(26(31)18-17-22-11-5-2-6-12-22)28-27(32)33-20-24-15-9-4-10-16-24/h2-16,25H,17-20H2,1H3,(H,28,32)/t25-/m0/s1
InChIKeyMDVVCQHNABSLCO-VWLOTQADSA-N
MW444.53 g/mol
LogP4.49
Rot. Bonds9

About benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate

benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate (PubChem CID 139683849) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate
PubChem CID139683849
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Namebenzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate
SMILESCC(=O)[C@H](Cc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)CCc1ccccc1
InChIInChI=1S/C27H28N2O4/c1-21(30)25(19-23-13-7-3-8-14-23)29(26(31)18-17-22-11-5-2-6-12-22)28-27(32)33-20-24-15-9-4-10-16-24/h2-16,25H,17-20H2,1H3,(H,28,32)/t25-/m0/s1
InChIKeyMDVVCQHNABSLCO-VWLOTQADSA-N
XLogP4.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid
CID 141117139
benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate
CID 166334227
benzyl N-[[(2R)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]carbamate
CID 54417700
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
furan-2-ylmethyl N-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-(4-methylpentanoyl)amino]carbamate
CID 18941370
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-(N-phenylanilino)carbamate
CID 71360694
benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 122224620
phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 101057216

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate?
The IUPAC name of benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate (CID 139683849) is benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate.
What is the SMILES notation for benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate?
The canonical SMILES for benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate is CC(=O)[C@H](Cc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)CCc1ccccc1.
What is the InChIKey of benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate?
The InChIKey is MDVVCQHNABSLCO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-21(30)25(19-23-13-7-3-8-14-23)29(26(31)18-17-22-11-5-2-6-12-22)28-27(32)33-20-24-15-9-4-10-16-24/h2-16,25H,17-20H2,1H3,(H,28,32)/t25-/m0/s1.
What are the key properties of benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate?
benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate has a molecular weight of 444.53 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate is sourced from PubChem (CID 139683849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).