ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate

C20H30N4O9S — CID 67446060

IUPACethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate
SMILESCCOC(=O)CNCC(=O)C(CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N4O9S/c1-6-32-18(26)12-21-11-16(25)14(22-19(27)33-20(2,3)4)13-23(5)34(30,31)17-10-8-7-9-15(17)24(28)29/h7-10,14,21H,6,11-13H2,1-5H3,(H,22,27)
InChIKeyPCCDTXXOVCRTJB-UHFFFAOYSA-N
MW502.55 g/mol
LogP0.83
Rot. Bonds12

About ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate

ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate (PubChem CID 67446060) has the molecular formula C20H30N4O9S and a molecular weight of 502.55 g/mol. Its IUPAC name is ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate
PubChem CID67446060
Molecular FormulaC20H30N4O9S
Molecular Weight502.55 g/mol
Exact Mass502.17
IUPAC Nameethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate
SMILESCCOC(=O)CNCC(=O)C(CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N4O9S/c1-6-32-18(26)12-21-11-16(25)14(22-19(27)33-20(2,3)4)13-23(5)34(30,31)17-10-8-7-9-15(17)24(28)29/h7-10,14,21H,6,11-13H2,1-5H3,(H,22,27)
InChIKeyPCCDTXXOVCRTJB-UHFFFAOYSA-N
XLogP0.83
TPSA174.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 67042434
ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate
CID 87246456
ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 162411572
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
CID 58798683
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
ethyl 2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(iodophosphanylamino)methylidene]amino]pentanoyl]amino]-3-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]-methylamino]acetate
CID 126656964
[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
CID 135124192
ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate
CID 160796690
dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)
CID 143840755
[(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate
CID 172846274
tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate (CID 67446060) is ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate is CCOC(=O)CNCC(=O)C(CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate?
The InChIKey is PCCDTXXOVCRTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O9S/c1-6-32-18(26)12-21-11-16(25)14(22-19(27)33-20(2,3)4)13-23(5)34(30,31)17-10-8-7-9-15(17)24(28)29/h7-10,14,21H,6,11-13H2,1-5H3,(H,22,27).
What are the key properties of ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate?
ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate has a molecular weight of 502.55 g/mol, XLogP of 0.83, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[methyl-(2-nitrophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]amino]acetate is sourced from PubChem (CID 67446060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).