2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid

C12H20N4O3S2 — CID 60839634

IUPAC2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid
SMILESCCCSc1nsc(NC(=O)CN(CC(=O)O)C(C)C)n1
InChIInChI=1S/C12H20N4O3S2/c1-4-5-20-12-14-11(21-15-12)13-9(17)6-16(8(2)3)7-10(18)19/h8H,4-7H2,1-3H3,(H,18,19)(H,13,14,15,17)
InChIKeyIVDCXKFKGKNFGP-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.77
Rot. Bonds9

About 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid

2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid (PubChem CID 60839634) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid
PubChem CID60839634
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC Name2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid
SMILESCCCSc1nsc(NC(=O)CN(CC(=O)O)C(C)C)n1
InChIInChI=1S/C12H20N4O3S2/c1-4-5-20-12-14-11(21-15-12)13-9(17)6-16(8(2)3)7-10(18)19/h8H,4-7H2,1-3H3,(H,18,19)(H,13,14,15,17)
InChIKeyIVDCXKFKGKNFGP-UHFFFAOYSA-N
XLogP1.77
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid with MolForge

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Related Compounds

3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
CID 61010943
2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
CID 62820361
2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid
CID 43466001
3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid
CID 105354041
(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 130612870
2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid
CID 81227681
2-(3-hydroxyazetidin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 63282354
2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60839667
2-(2,2-dimethylpiperazin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 65463198
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 103577112
3-(difluoromethoxy)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide
CID 154797726
2-(4-formyltriazol-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 66214373

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid (CID 60839634) is 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid is CCCSc1nsc(NC(=O)CN(CC(=O)O)C(C)C)n1.
What is the InChIKey of 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid?
The InChIKey is IVDCXKFKGKNFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-4-5-20-12-14-11(21-15-12)13-9(17)6-16(8(2)3)7-10(18)19/h8H,4-7H2,1-3H3,(H,18,19)(H,13,14,15,17).
What are the key properties of 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid?
2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid has a molecular weight of 332.45 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60839634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).