methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate

C42H71N5O15S5 — CID 158357981

IUPACmethyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate
SMILESCCSC(=O)CC(N)C(=O)OC.COC(=O)C(N)CC(=O)SC.COC(=O)C(N)CC(=O)SC(C)(C)C.COC(=O)C(N)CC(=O)SC(C)C.COC(=O)C(N)CC(=O)SCc1ccccc1
InChIInChI=1S/C12H15NO3S.C9H17NO3S.C8H15NO3S.C7H13NO3S.C6H11NO3S/c1-16-12(15)10(13)7-11(14)17-8-9-5-3-2-4-6-9;1-9(2,3)14-7(11)5-6(10)8(12)13-4;1-5(2)13-7(10)4-6(9)8(11)12-3;1-3-12-6(9)4-5(8)7(10)11-2;1-10-6(9)4(7)3-5(8)11-2/h2-6,10H,7-8,13H2,1H3;6H,5,10H2,1-4H3;5-6H,4,9H2,1-3H3;5H,3-4,8H2,1-2H3;4H,3,7H2,1-2H3
InChIKeyGTCPOLNGJVZKIH-UHFFFAOYSA-N
MW1046.38 g/mol
LogP2.74
Rot. Bonds19

About methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate

methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate (PubChem CID 158357981) has the molecular formula C42H71N5O15S5 and a molecular weight of 1046.38 g/mol. Its IUPAC name is methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate
PubChem CID158357981
Molecular FormulaC42H71N5O15S5
Molecular Weight1046.38 g/mol
Exact Mass1045.36
IUPAC Namemethyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate
SMILESCCSC(=O)CC(N)C(=O)OC.COC(=O)C(N)CC(=O)SC.COC(=O)C(N)CC(=O)SC(C)(C)C.COC(=O)C(N)CC(=O)SC(C)C.COC(=O)C(N)CC(=O)SCc1ccccc1
InChIInChI=1S/C12H15NO3S.C9H17NO3S.C8H15NO3S.C7H13NO3S.C6H11NO3S/c1-16-12(15)10(13)7-11(14)17-8-9-5-3-2-4-6-9;1-9(2,3)14-7(11)5-6(10)8(12)13-4;1-5(2)13-7(10)4-6(9)8(11)12-3;1-3-12-6(9)4-5(8)7(10)11-2;1-10-6(9)4(7)3-5(8)11-2/h2-6,10H,7-8,13H2,1H3;6H,5,10H2,1-4H3;5-6H,4,9H2,1-3H3;5H,3-4,8H2,1-2H3;4H,3,7H2,1-2H3
InChIKeyGTCPOLNGJVZKIH-UHFFFAOYSA-N
XLogP2.74
TPSA346.95 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.38
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate 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 (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate
CID 71813058
ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
CID 11482565
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl 2-amino-6-phenylhexanoate
CID 76830671
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 10956476
(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
CID 22841627
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate?
The IUPAC name of methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate (CID 158357981) is methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate.
What is the SMILES notation for methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate?
The canonical SMILES for methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate is CCSC(=O)CC(N)C(=O)OC.COC(=O)C(N)CC(=O)SC.COC(=O)C(N)CC(=O)SC(C)(C)C.COC(=O)C(N)CC(=O)SC(C)C.COC(=O)C(N)CC(=O)SCc1ccccc1.
What is the InChIKey of methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate?
The InChIKey is GTCPOLNGJVZKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S.C9H17NO3S.C8H15NO3S.C7H13NO3S.C6H11NO3S/c1-16-12(15)10(13)7-11(14)17-8-9-5-3-2-4-6-9;1-9(2,3)14-7(11)5-6(10)8(12)13-4;1-5(2)13-7(10)4-6(9)8(11)12-3;1-3-12-6(9)4-5(8)7(10)11-2;1-10-6(9)4(7)3-5(8)11-2/h2-6,10H,7-8,13H2,1H3;6H,5,10H2,1-4H3;5-6H,4,9H2,1-3H3;5H,3-4,8H2,1-2H3;4H,3,7H2,1-2H3.
What are the key properties of methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate?
methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate has a molecular weight of 1046.38 g/mol, XLogP of 2.74, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate is sourced from PubChem (CID 158357981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).