methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C20H31N3O8S — CID 46930040

IUPACmethyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCN([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H31N3O8S/c1-6-22(32(28,29)16-12-10-15(11-13-16)23(26)27)17(18(24)30-5)9-7-8-14-21-19(25)31-20(2,3)4/h10-13,17H,6-9,14H2,1-5H3,(H,21,25)/t17-/m0/s1
InChIKeyJZGYWDQWANXDKO-KRWDZBQOSA-N
MW473.55 g/mol
LogP2.84
Rot. Bonds11

About methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 46930040) has the molecular formula C20H31N3O8S and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID46930040
Molecular FormulaC20H31N3O8S
Molecular Weight473.55 g/mol
Exact Mass473.18
IUPAC Namemethyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCN([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H31N3O8S/c1-6-22(32(28,29)16-12-10-15(11-13-16)23(26)27)17(18(24)30-5)9-7-8-14-21-19(25)31-20(2,3)4/h10-13,17H,6-9,14H2,1-5H3,(H,21,25)/t17-/m0/s1
InChIKeyJZGYWDQWANXDKO-KRWDZBQOSA-N
XLogP2.84
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.84
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

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
CID 21103279
benzyl N-[4-[[2-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]butyl]carbamate
CID 101159855
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926
4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
CID 86651439
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate
CID 88912548
tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
CID 16736004
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate
CID 91351823
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 142401985

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 46930040) is methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCN([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is JZGYWDQWANXDKO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O8S/c1-6-22(32(28,29)16-12-10-15(11-13-16)23(26)27)17(18(24)30-5)9-7-8-14-21-19(25)31-20(2,3)4/h10-13,17H,6-9,14H2,1-5H3,(H,21,25)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 473.55 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 46930040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).