tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

C24H31N3O5 — CID 91582068

IUPACtert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESCCCCN(C(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H31N3O5/c1-5-6-16-26(19-10-8-7-9-11-19)22(28)21(25-23(29)32-24(2,3)4)17-18-12-14-20(15-13-18)27(30)31/h7-15,21H,5-6,16-17H2,1-4H3,(H,25,29)
InChIKeyZBSCWPMSWQRUHK-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.86
Rot. Bonds9

About tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 91582068) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID91582068
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESCCCCN(C(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H31N3O5/c1-5-6-16-26(19-10-8-7-9-11-19)22(28)21(25-23(29)32-24(2,3)4)17-18-12-14-20(15-13-18)27(30)31/h7-15,21H,5-6,16-17H2,1-4H3,(H,25,29)
InChIKeyZBSCWPMSWQRUHK-UHFFFAOYSA-N
XLogP4.86
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl N-[(2S)-1-[[(2S,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-[(2R)-1-phenylpropan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 54492544
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 118357131
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 124929689
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10792250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (CID 91582068) is tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is CCCCN(C(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is ZBSCWPMSWQRUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-5-6-16-26(19-10-8-7-9-11-19)22(28)21(25-23(29)32-24(2,3)4)17-18-12-14-20(15-13-18)27(30)31/h7-15,21H,5-6,16-17H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(N-butylanilino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91582068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).