methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate

C14H19NO5S — CID 171876567

IUPACmethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate
SMILESCOC(=O)c1cc(N)ccc1C(O)C(O)CCSC(C)=O
InChIInChI=1S/C14H19NO5S/c1-8(16)21-6-5-12(17)13(18)10-4-3-9(15)7-11(10)14(19)20-2/h3-4,7,12-13,17-18H,5-6,15H2,1-2H3
InChIKeyKXTUKDFQFFKPQY-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.12
Rot. Bonds6

About methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate

methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate (PubChem CID 171876567) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate
PubChem CID171876567
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate
SMILESCOC(=O)c1cc(N)ccc1C(O)C(O)CCSC(C)=O
InChIInChI=1S/C14H19NO5S/c1-8(16)21-6-5-12(17)13(18)10-4-3-9(15)7-11(10)14(19)20-2/h3-4,7,12-13,17-18H,5-6,15H2,1-2H3
InChIKeyKXTUKDFQFFKPQY-UHFFFAOYSA-N
XLogP1.12
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-aminobenzoate
CID 171876560
methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate
CID 171877032
methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832798
S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875962
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
methyl 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)furan-2-carboxylate
CID 171875846
methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate
CID 131331091
methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate
CID 171876456
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171876346
S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876528
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate?
The IUPAC name of methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate (CID 171876567) is methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate.
What is the SMILES notation for methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate?
The canonical SMILES for methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate is COC(=O)c1cc(N)ccc1C(O)C(O)CCSC(C)=O.
What is the InChIKey of methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate?
The InChIKey is KXTUKDFQFFKPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-8(16)21-6-5-12(17)13(18)10-4-3-9(15)7-11(10)14(19)20-2/h3-4,7,12-13,17-18H,5-6,15H2,1-2H3.
What are the key properties of methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate?
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate has a molecular weight of 313.38 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate is sourced from PubChem (CID 171876567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).