tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate

C22H26N2O5 — CID 173249489

IUPACtert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)[C@@H](c1ccccc1)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)24-13-18(25)20(15-7-5-4-6-8-15)16-9-11-17(12-10-16)28-14-19(23)26/h4-12,20H,13-14H2,1-3H3,(H2,23,26)(H,24,27)/t20-/m0/s1
InChIKeyDVOSEUDCMQCCSL-FQEVSTJZSA-N
MW398.46 g/mol
LogP2.78
Rot. Bonds8

About tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate

tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate (PubChem CID 173249489) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate
PubChem CID173249489
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nametert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)[C@@H](c1ccccc1)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)24-13-18(25)20(15-7-5-4-6-8-15)16-9-11-17(12-10-16)28-14-19(23)26/h4-12,20H,13-14H2,1-3H3,(H2,23,26)(H,24,27)/t20-/m0/s1
InChIKeyDVOSEUDCMQCCSL-FQEVSTJZSA-N
XLogP2.78
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]carbamate
CID 54547080
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
tert-butyl N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]carbamate
CID 59689146
tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid
CID 135207377
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639648
tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride
CID 159376619
2-methylpropyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetate
CID 67248288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate (CID 173249489) is tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)NCC(=O)[C@@H](c1ccccc1)c1ccc(OCC(N)=O)cc1.
What is the InChIKey of tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate?
The InChIKey is DVOSEUDCMQCCSL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)24-13-18(25)20(15-7-5-4-6-8-15)16-9-11-17(12-10-16)28-14-19(23)26/h4-12,20H,13-14H2,1-3H3,(H2,23,26)(H,24,27)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate?
tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-oxo-3-phenylpropyl]carbamate is sourced from PubChem (CID 173249489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).