tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate

C27H31N3O8 — CID 135134561

IUPACtert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H31N3O8/c1-26(2,3)37-23(31)21(28-24(32)36-19-13-11-18(12-14-19)30(34)35)15-17-16-29(25(33)38-27(4,5)6)22-10-8-7-9-20(17)22/h7-14,16,21H,15H2,1-6H3,(H,28,32)/t21-/m0/s1
InChIKeyVVZPWJJPNHCCIQ-NRFANRHFSA-N
MW525.56 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 135134561) has the molecular formula C27H31N3O8 and a molecular weight of 525.56 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate
PubChem CID135134561
Molecular FormulaC27H31N3O8
Molecular Weight525.56 g/mol
Exact Mass525.21
IUPAC Nametert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H31N3O8/c1-26(2,3)37-23(31)21(28-24(32)36-19-13-11-18(12-14-19)30(34)35)15-17-16-29(25(33)38-27(4,5)6)22-10-8-7-9-20(17)22/h7-14,16,21H,15H2,1-6H3,(H,28,32)/t21-/m0/s1
InChIKeyVVZPWJJPNHCCIQ-NRFANRHFSA-N
XLogP5.37
TPSA139.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 167524860
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 11061507
tert-butyl 3-[(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
CID 100966744
tert-butyl 3-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxopentyl]indole-1-carboxylate
CID 21032469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate (CID 135134561) is tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate is CC(C)(C)OC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is VVZPWJJPNHCCIQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N3O8/c1-26(2,3)37-23(31)21(28-24(32)36-19-13-11-18(12-14-19)30(34)35)15-17-16-29(25(33)38-27(4,5)6)22-10-8-7-9-20(17)22/h7-14,16,21H,15H2,1-6H3,(H,28,32)/t21-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 135134561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).