4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid

C12H13N5O3S — CID 114920770

IUPAC4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
SMILESO=C(Nc1nnns1)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C12H13N5O3S/c18-10(19)9(7-6-8-4-2-1-3-5-8)13-11(20)14-12-15-16-17-21-12/h1-5,9H,6-7H2,(H,18,19)(H2,13,14,15,17,20)
InChIKeySTBVYEZFGLTOKE-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.14
Rot. Bonds6

About 4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid

4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid (PubChem CID 114920770) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
PubChem CID114920770
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
SMILESO=C(Nc1nnns1)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C12H13N5O3S/c18-10(19)9(7-6-8-4-2-1-3-5-8)13-11(20)14-12-15-16-17-21-12/h1-5,9H,6-7H2,(H,18,19)(H2,13,14,15,17,20)
InChIKeySTBVYEZFGLTOKE-UHFFFAOYSA-N
XLogP1.14
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid
CID 104983028
(2R)-4-phenyl-2-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 146096385
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645
2-chloro-2-phenyl-N-(thiatriazol-5-yl)acetamide
CID 114912026
2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
CID 114920730
(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid
CID 104983666
(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104873963
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
4-phenyl-2-(piperidine-4-carbonylamino)butanoic acid
CID 114917637

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid (CID 114920770) is 4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid is O=C(Nc1nnns1)NC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
The InChIKey is STBVYEZFGLTOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c18-10(19)9(7-6-8-4-2-1-3-5-8)13-11(20)14-12-15-16-17-21-12/h1-5,9H,6-7H2,(H,18,19)(H2,13,14,15,17,20).
What are the key properties of 4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid has a molecular weight of 307.34 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114920770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).