methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate

C19H29N3O8S — CID 59537074

IUPACmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)N(CCCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H29N3O8S/c1-14(17(23)29-5)21(13-9-8-12-20-18(24)30-19(2,3)4)31(27,28)16-11-7-6-10-15(16)22(25)26/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H,20,24)
InChIKeyQLVNVZXKNVBXFO-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.45
Rot. Bonds10

About methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate (PubChem CID 59537074) has the molecular formula C19H29N3O8S and a molecular weight of 459.52 g/mol. Its IUPAC name is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
PubChem CID59537074
Molecular FormulaC19H29N3O8S
Molecular Weight459.52 g/mol
Exact Mass459.17
IUPAC Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)N(CCCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H29N3O8S/c1-14(17(23)29-5)21(13-9-8-12-20-18(24)30-19(2,3)4)31(27,28)16-11-7-6-10-15(16)22(25)26/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H,20,24)
InChIKeyQLVNVZXKNVBXFO-UHFFFAOYSA-N
XLogP2.45
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 20791936
tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate
CID 59537069
prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10628911
tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
CID 11282551
tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate
CID 11549345
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
CID 58798683
methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
CID 10665934
prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate
CID 25257886
tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
CID 11599501
methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 46930040
ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate
CID 155093770
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate (CID 59537074) is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate is COC(=O)C(C)N(CCCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is QLVNVZXKNVBXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O8S/c1-14(17(23)29-5)21(13-9-8-12-20-18(24)30-19(2,3)4)31(27,28)16-11-7-6-10-15(16)22(25)26/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H,20,24).
What are the key properties of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate?
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 459.52 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 59537074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).