tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H34N2O4 — CID 177279884

IUPACtert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)c1ccc(N)cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O4/c1-13(2)16-10-9-15(22)11-14(16)12-17(18(24)26-20(3,4)5)23-19(25)27-21(6,7)8/h9-11,13,17H,12,22H2,1-8H3,(H,23,25)/t17-/m0/s1
InChIKeyUUNATZSJGZVSCR-KRWDZBQOSA-N
MW378.51 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 177279884) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID177279884
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Nametert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)c1ccc(N)cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O4/c1-13(2)16-10-9-15(22)11-14(16)12-17(18(24)26-20(3,4)5)23-19(25)27-21(6,7)8/h9-11,13,17H,12,22H2,1-8H3,(H,23,25)/t17-/m0/s1
InChIKeyUUNATZSJGZVSCR-KRWDZBQOSA-N
XLogP4.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-(4-amino-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056776
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802
tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279820
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate
CID 11642400
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 90941469
ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67582368
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 177279884) is tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)c1ccc(N)cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UUNATZSJGZVSCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-13(2)16-10-9-15(22)11-14(16)12-17(18(24)26-20(3,4)5)23-19(25)27-21(6,7)8/h9-11,13,17H,12,22H2,1-8H3,(H,23,25)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 378.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 177279884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).