2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid

C9H14N4O4S — CID 83826109

IUPAC2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(C(N)C(=O)O)ns1
InChIInChI=1S/C9H14N4O4S/c1-9(2,3)17-8(16)12-7-11-5(13-18-7)4(10)6(14)15/h4H,10H2,1-3H3,(H,14,15)(H,11,12,13,16)
InChIKeyHKAXYWVGPFYOOE-UHFFFAOYSA-N
MW274.30 g/mol
LogP0.97
Rot. Bonds3

About 2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid

2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid (PubChem CID 83826109) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
PubChem CID83826109
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(C(N)C(=O)O)ns1
InChIInChI=1S/C9H14N4O4S/c1-9(2,3)17-8(16)12-7-11-5(13-18-7)4(10)6(14)15/h4H,10H2,1-3H3,(H,14,15)(H,11,12,13,16)
InChIKeyHKAXYWVGPFYOOE-UHFFFAOYSA-N
XLogP0.97
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-(3-chloro-1,2,4-thiadiazol-5-yl)carbamate
CID 67062698
tert-butyl N-[3-[1-(butanoylamino)propan-2-yl]-1,2,4-thiadiazol-5-yl]carbamate
CID 90954427
tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate
CID 175557533
(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid
CID 19746669
2-hydroxy-2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 155681243
tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate
CID 68743050
(3-propan-2-yl-1,2,4-thiadiazol-5-yl)carbamic acid
CID 68803275
tert-butyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 65142790
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-thiadiazole-2-carboxylic acid
CID 90270975
tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-yl]carbamate
CID 123341567
(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid
CID 18659168
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
CID 22036048

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid?
The IUPAC name of 2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid (CID 83826109) is 2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid?
The canonical SMILES for 2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid is CC(C)(C)OC(=O)Nc1nc(C(N)C(=O)O)ns1.
What is the InChIKey of 2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid?
The InChIKey is HKAXYWVGPFYOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-9(2,3)17-8(16)12-7-11-5(13-18-7)4(10)6(14)15/h4H,10H2,1-3H3,(H,14,15)(H,11,12,13,16).
What are the key properties of 2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid?
2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid has a molecular weight of 274.30 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid is sourced from PubChem (CID 83826109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).