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

C14H15N4O4S2- — CID 7310857

IUPAC(3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc([C@@H](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)/p-1/t10-/m1/s1
InChIKeyLTOPDXMGQAYQEL-SNVBAGLBSA-M
MW367.43 g/mol
LogP0.22
Rot. Bonds8

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

(3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 7310857) has the molecular formula C14H15N4O4S2- and a molecular weight of 367.43 g/mol. Its IUPAC name is (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID7310857
Molecular FormulaC14H15N4O4S2-
Molecular Weight367.43 g/mol
Exact Mass367.05
IUPAC Name(3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc([C@@H](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)/p-1/t10-/m1/s1
InChIKeyLTOPDXMGQAYQEL-SNVBAGLBSA-M
XLogP0.22
TPSA130.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 4109618
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-[(4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3455324
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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate (CID 7310857) is (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate is COc1ccc([C@@H](CC(=O)[O-])NC(=O)CSc2nnc(N)s2)cc1.
What is the InChIKey of (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is LTOPDXMGQAYQEL-SNVBAGLBSA-M. 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)/p-1/t10-/m1/s1.
What are the key properties of (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
(3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 367.43 g/mol, XLogP of 0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 7310857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).