methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate

C18H24N2O7S — CID 90180510

IUPACmethyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate
SMILESCOC(=O)C(C)CCC(CNC(=O)OCc1ccc([N+](=O)[O-])cc1)SC(C)=O
InChIInChI=1S/C18H24N2O7S/c1-12(17(22)26-3)4-9-16(28-13(2)21)10-19-18(23)27-11-14-5-7-15(8-6-14)20(24)25/h5-8,12,16H,4,9-11H2,1-3H3,(H,19,23)
InChIKeyAKPNFADCUOOOTB-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.06
Rot. Bonds10

About methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate

methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate (PubChem CID 90180510) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate
PubChem CID90180510
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Namemethyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate
SMILESCOC(=O)C(C)CCC(CNC(=O)OCc1ccc([N+](=O)[O-])cc1)SC(C)=O
InChIInChI=1S/C18H24N2O7S/c1-12(17(22)26-3)4-9-16(28-13(2)21)10-19-18(23)27-11-14-5-7-15(8-6-14)20(24)25/h5-8,12,16H,4,9-11H2,1-3H3,(H,19,23)
InChIKeyAKPNFADCUOOOTB-UHFFFAOYSA-N
XLogP3.06
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10674439
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate?
The IUPAC name of methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate (CID 90180510) is methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate.
What is the SMILES notation for methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate?
The canonical SMILES for methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate is COC(=O)C(C)CCC(CNC(=O)OCc1ccc([N+](=O)[O-])cc1)SC(C)=O.
What is the InChIKey of methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate?
The InChIKey is AKPNFADCUOOOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-12(17(22)26-3)4-9-16(28-13(2)21)10-19-18(23)27-11-14-5-7-15(8-6-14)20(24)25/h5-8,12,16H,4,9-11H2,1-3H3,(H,19,23).
What are the key properties of methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate?
methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate has a molecular weight of 412.46 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate is sourced from PubChem (CID 90180510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).