S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate

C16H20N2O2S2 — CID 147372892

IUPACS-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)SS
InChIInChI=1S/C16H20N2O2S2/c1-3-10(2)15(16(20)22-21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17,21H,3,8H2,1-2H3,(H,18,19)/t10-,15-/m0/s1
InChIKeyDJLJFMIFULROFR-BONVTDFDSA-N
MW336.48 g/mol
LogP3.35
Rot. Bonds6

About S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate

S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate (PubChem CID 147372892) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate.

Molecular Properties

Compound NameS-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate
PubChem CID147372892
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC NameS-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)SS
InChIInChI=1S/C16H20N2O2S2/c1-3-10(2)15(16(20)22-21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17,21H,3,8H2,1-2H3,(H,18,19)/t10-,15-/m0/s1
InChIKeyDJLJFMIFULROFR-BONVTDFDSA-N
XLogP3.35
TPSA61.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate
CID 58283861
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide
CID 91142794
(2S,3S)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]butanoate
CID 7678364
N-(1-ethoxypropan-2-yl)-2-(1H-indol-3-yl)acetamide
CID 47903557
N-but-3-yn-2-yl-2-(1H-indol-3-yl)acetamide
CID 114389821
2-(5-chloro-1H-indol-3-yl)-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide
CID 58842077
(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 25427179
2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylpentanamide
CID 86985615
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
N-(1-cyclopropylbutan-2-yl)-2-(1H-indol-3-yl)acetamide
CID 63996376
2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate
CID 58841921

Frequently Asked Questions

What is the IUPAC name of S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate?
The IUPAC name of S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate (CID 147372892) is S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate.
What is the SMILES notation for S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate?
The canonical SMILES for S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate is CC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)SS.
What is the InChIKey of S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate?
The InChIKey is DJLJFMIFULROFR-BONVTDFDSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-3-10(2)15(16(20)22-21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17,21H,3,8H2,1-2H3,(H,18,19)/t10-,15-/m0/s1.
What are the key properties of S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate?
S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate has a molecular weight of 336.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate is sourced from PubChem (CID 147372892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).