methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate

C21H34N2O6S — CID 24762010

IUPACmethyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1cccc(CN([C@H](C(=O)OC)C(C)C)S(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C21H34N2O6S/c1-14(2)18(20(24)28-5)22-12-16-9-8-10-17(11-16)13-23(30(7,26)27)19(15(3)4)21(25)29-6/h8-11,14-15,18-19,22H,12-13H2,1-7H3/t18-,19-/m0/s1
InChIKeyFZFYWSNPIAVUDZ-OALUTQOASA-N
MW442.58 g/mol
LogP1.93
Rot. Bonds11

About methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate

methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate (PubChem CID 24762010) has the molecular formula C21H34N2O6S and a molecular weight of 442.58 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate
PubChem CID24762010
Molecular FormulaC21H34N2O6S
Molecular Weight442.58 g/mol
Exact Mass442.21
IUPAC Namemethyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1cccc(CN([C@H](C(=O)OC)C(C)C)S(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C21H34N2O6S/c1-14(2)18(20(24)28-5)22-12-16-9-8-10-17(11-16)13-23(30(7,26)27)19(15(3)4)21(25)29-6/h8-11,14-15,18-19,22H,12-13H2,1-7H3/t18-,19-/m0/s1
InChIKeyFZFYWSNPIAVUDZ-OALUTQOASA-N
XLogP1.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate 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 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
2-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbutanamide
CID 113243144
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
methyl 2-[benzyl(2-phenylethylsulfamoyl)amino]-3-methylbutanoate
CID 57255810
methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 55145808
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 22910332
methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate
CID 66399382

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate (CID 24762010) is methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1cccc(CN([C@H](C(=O)OC)C(C)C)S(C)(=O)=O)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate?
The InChIKey is FZFYWSNPIAVUDZ-OALUTQOASA-N. The full InChI is InChI=1S/C21H34N2O6S/c1-14(2)18(20(24)28-5)22-12-16-9-8-10-17(11-16)13-23(30(7,26)27)19(15(3)4)21(25)29-6/h8-11,14-15,18-19,22H,12-13H2,1-7H3/t18-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate?
methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate has a molecular weight of 442.58 g/mol, XLogP of 1.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate is sourced from PubChem (CID 24762010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).