methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate

C13H19NO2S — CID 116998464

IUPACmethyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(Cc1ccc(N)c(S)c1)C(C)C
InChIInChI=1S/C13H19NO2S/c1-8(2)10(13(15)16-3)6-9-4-5-11(14)12(17)7-9/h4-5,7-8,10,17H,6,14H2,1-3H3
InChIKeyXEINOPGARVKWKP-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.55
Rot. Bonds4

About methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate

methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate (PubChem CID 116998464) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate
PubChem CID116998464
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(Cc1ccc(N)c(S)c1)C(C)C
InChIInChI=1S/C13H19NO2S/c1-8(2)10(13(15)16-3)6-9-4-5-11(14)12(17)7-9/h4-5,7-8,10,17H,6,14H2,1-3H3
InChIKeyXEINOPGARVKWKP-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid
CID 116998456
methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate
CID 134353754
2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol
CID 116998435
4-(4-amino-3-sulfanylphenyl)butan-2-one
CID 116994252
methyl 2-[(5-ethyl-2-pyridinyl)methyl]-3-methylbutanoate
CID 79739459
methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate
CID 116931426
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171237983
[2-methoxy-4-(2-methoxycarbonyl-3-methylbutyl)phenyl] piperazine-1-carboxylate
CID 144528678
methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate
CID 175124320

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate (CID 116998464) is methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate is COC(=O)C(Cc1ccc(N)c(S)c1)C(C)C.
What is the InChIKey of methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate?
The InChIKey is XEINOPGARVKWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-8(2)10(13(15)16-3)6-9-4-5-11(14)12(17)7-9/h4-5,7-8,10,17H,6,14H2,1-3H3.
What are the key properties of methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate?
methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate has a molecular weight of 253.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 116998464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).