methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H31N3O8S — CID 158177973

IUPACmethyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCNCCOc1cc([N+](=O)[O-])c(CSCC(NC(=O)OC(C)(C)C)C(=O)OC)cc1OC
InChIInChI=1S/C20H31N3O8S/c1-20(2,3)31-19(25)22-14(18(24)29-6)12-32-11-13-9-16(28-5)17(30-8-7-21-4)10-15(13)23(26)27/h9-10,14,21H,7-8,11-12H2,1-6H3,(H,22,25)
InChIKeyRKZZXXQXFHRNAG-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.50
Rot. Bonds12

About methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 158177973) has the molecular formula C20H31N3O8S and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID158177973
Molecular FormulaC20H31N3O8S
Molecular Weight473.55 g/mol
Exact Mass473.18
IUPAC Namemethyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCNCCOc1cc([N+](=O)[O-])c(CSCC(NC(=O)OC(C)(C)C)C(=O)OC)cc1OC
InChIInChI=1S/C20H31N3O8S/c1-20(2,3)31-19(25)22-14(18(24)29-6)12-32-11-13-9-16(28-5)17(30-8-7-21-4)10-15(13)23(26)27/h9-10,14,21H,7-8,11-12H2,1-6H3,(H,22,25)
InChIKeyRKZZXXQXFHRNAG-UHFFFAOYSA-N
XLogP2.50
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154627400
methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154627413
methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154627460
methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67775291
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
N-[2-(5-ethyl-2-methoxy-4-nitrophenoxy)ethyl]acetamide
CID 71835191
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate
CID 161110702
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitro-4-phosphanyloxyphenyl)propanoate
CID 175078693
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 158177973) is methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CNCCOc1cc([N+](=O)[O-])c(CSCC(NC(=O)OC(C)(C)C)C(=O)OC)cc1OC.
What is the InChIKey of methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RKZZXXQXFHRNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O8S/c1-20(2,3)31-19(25)22-14(18(24)29-6)12-32-11-13-9-16(28-5)17(30-8-7-21-4)10-15(13)23(26)27/h9-10,14,21H,7-8,11-12H2,1-6H3,(H,22,25).
What are the key properties of methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 473.55 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 158177973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).