methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate

C18H19NO5S — CID 155565177

IUPACmethyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C18H19NO5S/c1-24-18(23)16(11-25-10-12-5-3-2-4-6-12)19-17(22)13-7-14(20)9-15(21)8-13/h2-9,16,20-21H,10-11H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyZVLZYCGCNQAYOK-INIZCTEOSA-N
MW361.42 g/mol
LogP2.30
Rot. Bonds7

About methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate

methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate (PubChem CID 155565177) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
PubChem CID155565177
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namemethyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C18H19NO5S/c1-24-18(23)16(11-25-10-12-5-3-2-4-6-12)19-17(22)13-7-14(20)9-15(21)8-13/h2-9,16,20-21H,10-11H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyZVLZYCGCNQAYOK-INIZCTEOSA-N
XLogP2.30
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate
CID 5147051
methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3528961
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 71535261
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
CID 71455738
methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate
CID 7305782
methyl 2-(3-benzylsulfanylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 174732959
methyl 3-benzylsulfanyl-2-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]carbamoylamino]propanoate
CID 71275636
methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3796847
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate
CID 78071346

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate (CID 155565177) is methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate is COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cc(O)cc(O)c1.
What is the InChIKey of methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate?
The InChIKey is ZVLZYCGCNQAYOK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-24-18(23)16(11-25-10-12-5-3-2-4-6-12)19-17(22)13-7-14(20)9-15(21)8-13/h2-9,16,20-21H,10-11H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate?
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate has a molecular weight of 361.42 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate is sourced from PubChem (CID 155565177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).