(2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid

C7H11N5O3S — CID 104983035

IUPAC(2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1nnns1)C(=O)O
InChIInChI=1S/C7H11N5O3S/c1-3(2)4(5(13)14)8-6(15)9-7-10-11-12-16-7/h3-4H,1-2H3,(H,13,14)(H2,8,9,10,12,15)/t4-/m0/s1
InChIKeyPQPHWZXNLMOYGY-BYPYZUCNSA-N
MW245.26 g/mol
LogP0.16
Rot. Bonds4

About (2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid

(2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid (PubChem CID 104983035) has the molecular formula C7H11N5O3S and a molecular weight of 245.26 g/mol. Its IUPAC name is (2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
PubChem CID104983035
Molecular FormulaC7H11N5O3S
Molecular Weight245.26 g/mol
Exact Mass245.06
IUPAC Name(2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1nnns1)C(=O)O
InChIInChI=1S/C7H11N5O3S/c1-3(2)4(5(13)14)8-6(15)9-7-10-11-12-16-7/h3-4H,1-2H3,(H,13,14)(H2,8,9,10,12,15)/t4-/m0/s1
InChIKeyPQPHWZXNLMOYGY-BYPYZUCNSA-N
XLogP0.16
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3,4-Thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61192362
3-Methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61192470
(2S)-3-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61192948
(2R)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 65809120
(2R)-3-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 79010024
(2S)-3-methyl-2-[(2-methyltetrazol-5-yl)carbamoylamino]butanoic acid
CID 81584189
3-Methyl-2-[(2-methyltetrazol-5-yl)carbamoylamino]butanoic acid
CID 81584632
(2R)-3-methyl-2-[(2-methyltetrazol-5-yl)carbamoylamino]butanoic acid
CID 81585155
(2S)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 81671248
(2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
CID 104873945
(2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
CID 104873956
(2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid
CID 104983028

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid (CID 104983035) is (2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid is CC(C)[C@H](NC(=O)Nc1nnns1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
The InChIKey is PQPHWZXNLMOYGY-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11N5O3S/c1-3(2)4(5(13)14)8-6(15)9-7-10-11-12-16-7/h3-4H,1-2H3,(H,13,14)(H2,8,9,10,12,15)/t4-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
(2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid has a molecular weight of 245.26 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104983035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).