3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid

C14H16N4O4S2 — CID 4109618

IUPAC3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CSc2nnc(N)s2)cc1
InChIInChI=1S/C14H16N4O4S2/c1-22-9-4-2-8(3-5-9)10(6-12(20)21)16-11(19)7-23-14-18-17-13(15)24-14/h2-5,10H,6-7H2,1H3,(H2,15,17)(H,16,19)(H,20,21)
InChIKeyLTOPDXMGQAYQEL-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.55
Rot. Bonds8

About 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid

3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 4109618) has the molecular formula C14H16N4O4S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID4109618
Molecular FormulaC14H16N4O4S2
Molecular Weight368.44 g/mol
Exact Mass368.06
IUPAC Name3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CSc2nnc(N)s2)cc1
InChIInChI=1S/C14H16N4O4S2/c1-22-9-4-2-8(3-5-9)10(6-12(20)21)16-11(19)7-23-14-18-17-13(15)24-14/h2-5,10H,6-7H2,1H3,(H2,15,17)(H,16,19)(H,20,21)
InChIKeyLTOPDXMGQAYQEL-UHFFFAOYSA-N
XLogP1.55
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7310857
methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 7321600
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 51287944
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8633686
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17383488
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 8632074
ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 71296717
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenoxy]phenyl]acetamide
CID 17324757
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]acetamide
CID 46997951
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 40629979
methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 7784001
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 628005

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid (CID 4109618) is 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)CSc2nnc(N)s2)cc1.
What is the InChIKey of 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is LTOPDXMGQAYQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S2/c1-22-9-4-2-8(3-5-9)10(6-12(20)21)16-11(19)7-23-14-18-17-13(15)24-14/h2-5,10H,6-7H2,1H3,(H2,15,17)(H,16,19)(H,20,21).
What are the key properties of 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid?
3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 368.44 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 4109618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).