2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid

C12H12N4O3S — CID 62878500

IUPAC2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)Nc1nncs1
InChIInChI=1S/C12H12N4O3S/c17-10(18)9(8-4-2-1-3-5-8)6-13-11(19)15-12-16-14-7-20-12/h1-5,7,9H,6H2,(H,17,18)(H2,13,15,16,19)
InChIKeyZHDRLMVNZKASGN-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.53
Rot. Bonds5

About 2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid

2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid (PubChem CID 62878500) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
PubChem CID62878500
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)Nc1nncs1
InChIInChI=1S/C12H12N4O3S/c17-10(18)9(8-4-2-1-3-5-8)6-13-11(19)15-12-16-14-7-20-12/h1-5,7,9H,6H2,(H,17,18)(H2,13,15,16,19)
InChIKeyZHDRLMVNZKASGN-UHFFFAOYSA-N
XLogP1.53
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 51084625
(2R)-2-phenyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)acetic acid
CID 61193281
3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid
CID 65217758
1-[(2R)-2-hydroxy-4-methylpentyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 95977557
2-phenyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid
CID 62877454
2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 80540120
3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 61192939
2-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 62883489
(3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
CID 1085203
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 51106245
3-(2,2-dimethylpropylcarbamoylamino)-2-phenylpropanoic acid
CID 62878856
3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid
CID 62878325

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of 2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid (CID 62878500) is 2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid is O=C(NCC(C(=O)O)c1ccccc1)Nc1nncs1.
What is the InChIKey of 2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid?
The InChIKey is ZHDRLMVNZKASGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-10(18)9(8-4-2-1-3-5-8)6-13-11(19)15-12-16-14-7-20-12/h1-5,7,9H,6H2,(H,17,18)(H2,13,15,16,19).
What are the key properties of 2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid?
2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid has a molecular weight of 292.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 62878500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).