tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate

C20H30BrN3O8S — CID 59537069

IUPACtert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate
SMILESC[C@H](NOC(=O)[C@H](C)N(CCCCBr)S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C20H30BrN3O8S/c1-14(18(25)31-20(3,4)5)22-32-19(26)15(2)23(13-9-8-12-21)33(29,30)17-11-7-6-10-16(17)24(27)28/h6-7,10-11,14-15,22H,8-9,12-13H2,1-5H3/t14-,15-/m0/s1
InChIKeyVMZSBYXEFVEQQE-GJZGRUSLSA-N
MW552.44 g/mol
LogP2.93
Rot. Bonds12

About tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate

tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate (PubChem CID 59537069) has the molecular formula C20H30BrN3O8S and a molecular weight of 552.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate
PubChem CID59537069
Molecular FormulaC20H30BrN3O8S
Molecular Weight552.44 g/mol
Exact Mass551.09
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate
SMILESC[C@H](NOC(=O)[C@H](C)N(CCCCBr)S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C20H30BrN3O8S/c1-14(18(25)31-20(3,4)5)22-32-19(26)15(2)23(13-9-8-12-21)33(29,30)17-11-7-6-10-16(17)24(27)28/h6-7,10-11,14-15,22H,8-9,12-13H2,1-5H3/t14-,15-/m0/s1
InChIKeyVMZSBYXEFVEQQE-GJZGRUSLSA-N
XLogP2.93
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 20791936
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
methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate
CID 11733815
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid
CID 21080146
prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10628911
methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
CID 10665934
ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 162411572
tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
CID 11599501
4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate
CID 155123526
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
CID 58798683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate (CID 59537069) is tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate is C[C@H](NOC(=O)[C@H](C)N(CCCCBr)S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate?
The InChIKey is VMZSBYXEFVEQQE-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H30BrN3O8S/c1-14(18(25)31-20(3,4)5)22-32-19(26)15(2)23(13-9-8-12-21)33(29,30)17-11-7-6-10-16(17)24(27)28/h6-7,10-11,14-15,22H,8-9,12-13H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate has a molecular weight of 552.44 g/mol, XLogP of 2.93, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate is sourced from PubChem (CID 59537069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).