(2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid

C19H18N2O2S2 — CID 13209097

IUPAC(2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=S)SCc1ccccc1
InChIInChI=1S/C19H18N2O2S2/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyBRVDGDMTDDUYAE-KRWDZBQOSA-N
MW370.50 g/mol
LogP3.97
Rot. Bonds6

About (2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 13209097) has the molecular formula C19H18N2O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID13209097
Molecular FormulaC19H18N2O2S2
Molecular Weight370.50 g/mol
Exact Mass370.08
IUPAC Name(2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=S)SCc1ccccc1
InChIInChI=1S/C19H18N2O2S2/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyBRVDGDMTDDUYAE-KRWDZBQOSA-N
XLogP3.97
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16760931
(2S)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 107986555
(2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 107986994
(2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 175713297
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid (CID 13209097) is (2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=S)SCc1ccccc1.
What is the InChIKey of (2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BRVDGDMTDDUYAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O2S2/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 370.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylsulfanylcarbothioylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 13209097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).