benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate

C21H26N2O4 — CID 44551862

IUPACbenzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate
SMILESCC(NC(=O)[C@@H](ONC(=O)OCc1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C21H26N2O4/c1-15(2)19(20(24)22-16(3)18-12-8-5-9-13-18)27-23-21(25)26-14-17-10-6-4-7-11-17/h4-13,15-16,19H,14H2,1-3H3,(H,22,24)(H,23,25)/t16?,19-/m0/s1
InChIKeyTWZYCCISWAFPSU-CVMIBEPCSA-N
MW370.45 g/mol
LogP3.75
Rot. Bonds8

About benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate

benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate (PubChem CID 44551862) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate
PubChem CID44551862
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namebenzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate
SMILESCC(NC(=O)[C@@H](ONC(=O)OCc1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C21H26N2O4/c1-15(2)19(20(24)22-16(3)18-12-8-5-9-13-18)27-23-21(25)26-14-17-10-6-4-7-11-17/h4-13,15-16,19H,14H2,1-3H3,(H,22,24)(H,23,25)/t16?,19-/m0/s1
InChIKeyTWZYCCISWAFPSU-CVMIBEPCSA-N
XLogP3.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate
CID 11097976
(2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67530189
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067
[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
CID 158461908
[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
CID 58979651
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
(2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid
CID 44551860

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate (CID 44551862) is benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate is CC(NC(=O)[C@@H](ONC(=O)OCc1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate?
The InChIKey is TWZYCCISWAFPSU-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-15(2)19(20(24)22-16(3)18-12-8-5-9-13-18)27-23-21(25)26-14-17-10-6-4-7-11-17/h4-13,15-16,19H,14H2,1-3H3,(H,22,24)(H,23,25)/t16?,19-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate?
benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate has a molecular weight of 370.45 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate is sourced from PubChem (CID 44551862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).