tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate

C18H22N2O4 — CID 21356057

IUPACtert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)c1ccco1
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(22)20-14(16(21)15-5-4-10-23-15)11-12-6-8-13(19)9-7-12/h4-10,14H,11,19H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyZMVOPSAUKXZORF-AWEZNQCLSA-N
MW330.38 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 21356057) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate
PubChem CID21356057
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nametert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)c1ccco1
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(22)20-14(16(21)15-5-4-10-23-15)11-12-6-8-13(19)9-7-12/h4-10,14H,11,19H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyZMVOPSAUKXZORF-AWEZNQCLSA-N
XLogP3.18
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 90941469
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate
CID 162041582
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 54418360
CID 101486195
CID 101486195
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate (CID 21356057) is tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)c1ccco1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is ZMVOPSAUKXZORF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,3)24-17(22)20-14(16(21)15-5-4-10-23-15)11-12-6-8-13(19)9-7-12/h4-10,14H,11,19H2,1-3H3,(H,20,22)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 330.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 21356057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).