S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate

C22H25N3O5S2 — CID 123898372

IUPACS-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate
SMILESCSC(=O)C(N)Cc1c[nH]c2c(CSC(=O)C(N)Cc3ccc(O)c(O)c3)cc(O)cc12
InChIInChI=1S/C22H25N3O5S2/c1-31-21(29)17(24)7-12-9-25-20-13(6-14(26)8-15(12)20)10-32-22(30)16(23)4-11-2-3-18(27)19(28)5-11/h2-3,5-6,8-9,16-17,25-28H,4,7,10,23-24H2,1H3
InChIKeyIEKSPQFIKQQVGJ-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.37
Rot. Bonds8

About S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate

S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate (PubChem CID 123898372) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate.

Molecular Properties

Compound NameS-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate
PubChem CID123898372
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC NameS-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate
SMILESCSC(=O)C(N)Cc1c[nH]c2c(CSC(=O)C(N)Cc3ccc(O)c(O)c3)cc(O)cc12
InChIInChI=1S/C22H25N3O5S2/c1-31-21(29)17(24)7-12-9-25-20-13(6-14(26)8-15(12)20)10-32-22(30)16(23)4-11-2-3-18(27)19(28)5-11/h2-3,5-6,8-9,16-17,25-28H,4,7,10,23-24H2,1H3
InChIKeyIEKSPQFIKQQVGJ-UHFFFAOYSA-N
XLogP2.37
TPSA162.66 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 52.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate
CID 123598248
3-amino-4-[7-[[2-(3,4-dihydroxyphenyl)ethylamino]sulfanylmethyl]-5-methoxy-1H-indol-3-yl]butan-2-one
CID 123872019
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
CID 61154328
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867

Frequently Asked Questions

What is the IUPAC name of S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate?
The IUPAC name of S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate (CID 123898372) is S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate.
What is the SMILES notation for S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate?
The canonical SMILES for S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate is CSC(=O)C(N)Cc1c[nH]c2c(CSC(=O)C(N)Cc3ccc(O)c(O)c3)cc(O)cc12.
What is the InChIKey of S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate?
The InChIKey is IEKSPQFIKQQVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-31-21(29)17(24)7-12-9-25-20-13(6-14(26)8-15(12)20)10-32-22(30)16(23)4-11-2-3-18(27)19(28)5-11/h2-3,5-6,8-9,16-17,25-28H,4,7,10,23-24H2,1H3.
What are the key properties of S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate?
S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate has a molecular weight of 475.59 g/mol, XLogP of 2.37, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(2-amino-3-methylsulfanyl-3-oxopropyl)-5-hydroxy-1H-indol-7-yl]methyl] 2-amino-3-(3,4-dihydroxyphenyl)propanethioate is sourced from PubChem (CID 123898372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).