(2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid

C7H11N5O3S2 — CID 104983033

IUPAC(2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)Nc1nnns1)C(=O)O
InChIInChI=1S/C7H11N5O3S2/c1-16-3-2-4(5(13)14)8-6(15)9-7-10-11-12-17-7/h4H,2-3H2,1H3,(H,13,14)(H2,8,9,10,12,15)/t4-/m1/s1
InChIKeyOLOJCPVFJVXXOX-SCSAIBSYSA-N
MW277.33 g/mol
LogP0.26
Rot. Bonds6

About (2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid (PubChem CID 104983033) has the molecular formula C7H11N5O3S2 and a molecular weight of 277.33 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
PubChem CID104983033
Molecular FormulaC7H11N5O3S2
Molecular Weight277.33 g/mol
Exact Mass277.03
IUPAC Name(2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)Nc1nnns1)C(=O)O
InChIInChI=1S/C7H11N5O3S2/c1-16-3-2-4(5(13)14)8-6(15)9-7-10-11-12-17-7/h4H,2-3H2,1H3,(H,13,14)(H2,8,9,10,12,15)/t4-/m1/s1
InChIKeyOLOJCPVFJVXXOX-SCSAIBSYSA-N
XLogP0.26
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-methylsulfanyl-2-(2H-tetrazol-5-ylcarbamoylamino)propanoic acid
CID 57874115
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 139908136
4-Methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61192359
2-(1,3,4-Thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61192362
4-Methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61193057
(2S)-4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61193172
(2R)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 65809120
(2S)-4-methylsulfanyl-2-[(2-methyltetrazol-5-yl)carbamoylamino]butanoic acid
CID 81585516
4-Methylsulfanyl-2-[(2-methyltetrazol-5-yl)carbamoylamino]butanoic acid
CID 81585701
(2S)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 81671248
(2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
CID 104873958
(2R)-4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 104909747

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid (CID 104983033) is (2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid is CSCC[C@@H](NC(=O)Nc1nnns1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
The InChIKey is OLOJCPVFJVXXOX-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H11N5O3S2/c1-16-3-2-4(5(13)14)8-6(15)9-7-10-11-12-17-7/h4H,2-3H2,1H3,(H,13,14)(H2,8,9,10,12,15)/t4-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid has a molecular weight of 277.33 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104983033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).