ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate

C30H43NO6S — CID 101493845

IUPACethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate
SMILESCCOC(=O)C(OCC)(OCC)C(CC(CC(=O)SC(C)(C)C)Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C30H43NO6S/c1-8-35-28(33)30(36-9-2,37-10-3)26(22-14-12-11-13-15-22)20-24(21-27(32)38-29(4,5)6)31-23-16-18-25(34-7)19-17-23/h11-19,24,26,31H,8-10,20-21H2,1-7H3
InChIKeyBCVPZGKQIXIMEI-UHFFFAOYSA-N
MW545.74 g/mol
LogP6.43
Rot. Bonds15

About ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate

ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate (PubChem CID 101493845) has the molecular formula C30H43NO6S and a molecular weight of 545.74 g/mol. Its IUPAC name is ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate.

Molecular Properties

Compound Nameethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate
PubChem CID101493845
Molecular FormulaC30H43NO6S
Molecular Weight545.74 g/mol
Exact Mass545.28
IUPAC Nameethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate
SMILESCCOC(=O)C(OCC)(OCC)C(CC(CC(=O)SC(C)(C)C)Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C30H43NO6S/c1-8-35-28(33)30(36-9-2,37-10-3)26(22-14-12-11-13-15-22)20-24(21-27(32)38-29(4,5)6)31-23-16-18-25(34-7)19-17-23/h11-19,24,26,31H,8-10,20-21H2,1-7H3
InChIKeyBCVPZGKQIXIMEI-UHFFFAOYSA-N
XLogP6.43
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate 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

ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate
CID 101401342
diethyl (3R,5S)-3-[4-(dimethylamino)anilino]-2,2,6,6-tetraethoxy-5-phenylheptanedioate
CID 101401337
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
1-S,7-S-ditert-butyl 3-(4-methoxyanilino)-2,6-dimethyl-5-phenylheptanebis(thioate)
CID 12071144
ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate
CID 100942869
1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate
CID 138980567
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
CID 102168134

Frequently Asked Questions

What is the IUPAC name of ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate?
The IUPAC name of ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate (CID 101493845) is ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate.
What is the SMILES notation for ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate?
The canonical SMILES for ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate is CCOC(=O)C(OCC)(OCC)C(CC(CC(=O)SC(C)(C)C)Nc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate?
The InChIKey is BCVPZGKQIXIMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO6S/c1-8-35-28(33)30(36-9-2,37-10-3)26(22-14-12-11-13-15-22)20-24(21-27(32)38-29(4,5)6)31-23-16-18-25(34-7)19-17-23/h11-19,24,26,31H,8-10,20-21H2,1-7H3.
What are the key properties of ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate?
ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate has a molecular weight of 545.74 g/mol, XLogP of 6.43, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate is sourced from PubChem (CID 101493845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).