(2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid

C13H20F2N4O8S3 — CID 151028844

IUPAC(2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)c1nc([C@@H](NS(=O)(=O)C[C@@H](N)S(=O)(=O)C(F)F)C(=O)O)c(N)s1
InChIInChI=1S/C13H20F2N4O8S3/c1-13(2,3)27-11(22)9-18-6(8(17)28-9)7(10(20)21)19-29(23,24)4-5(16)30(25,26)12(14)15/h5,7,12,19H,4,16-17H2,1-3H3,(H,20,21)/t5-,7+/m0/s1
InChIKeyLZPWAPQMNABJQU-CAHLUQPWSA-N
MW494.52 g/mol
LogP-0.35
Rot. Bonds9

About (2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid

(2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 151028844) has the molecular formula C13H20F2N4O8S3 and a molecular weight of 494.52 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID151028844
Molecular FormulaC13H20F2N4O8S3
Molecular Weight494.52 g/mol
Exact Mass494.04
IUPAC Name(2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)c1nc([C@@H](NS(=O)(=O)C[C@@H](N)S(=O)(=O)C(F)F)C(=O)O)c(N)s1
InChIInChI=1S/C13H20F2N4O8S3/c1-13(2,3)27-11(22)9-18-6(8(17)28-9)7(10(20)21)19-29(23,24)4-5(16)30(25,26)12(14)15/h5,7,12,19H,4,16-17H2,1-3H3,(H,20,21)/t5-,7+/m0/s1
InChIKeyLZPWAPQMNABJQU-CAHLUQPWSA-N
XLogP-0.35
TPSA208.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

tert-butyl 5-amino-4-methyl-1,3-thiazole-2-carboxylate
CID 152581473
tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate
CID 88751373
tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate
CID 154060147
tert-butyl (2R)-2-(ethylsulfonylamino)-2-phenylacetate
CID 81005292
tert-butyl (2R)-2-(difluoromethylsulfonylamino)-2-phenylacetate
CID 80999965
tert-butyl 4-amino-5-phenyl-1,3-thiazole-2-carboxylate
CID 174671899
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-5-yl]acetic acid
CID 71744301
tert-butyl (2R)-2-(cyanomethylsulfonylamino)-2-phenylacetate
CID 115539478
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770728
tert-butyl [1,3]thiazolo[4,5-c]pyridine-2-carboxylate
CID 133059343
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
tert-butyl 6-amino-2-fluoropyridine-3-carboxylate
CID 21467261

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of (2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid (CID 151028844) is (2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid is CC(C)(C)OC(=O)c1nc([C@@H](NS(=O)(=O)C[C@@H](N)S(=O)(=O)C(F)F)C(=O)O)c(N)s1.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is LZPWAPQMNABJQU-CAHLUQPWSA-N. The full InChI is InChI=1S/C13H20F2N4O8S3/c1-13(2,3)27-11(22)9-18-6(8(17)28-9)7(10(20)21)19-29(23,24)4-5(16)30(25,26)12(14)15/h5,7,12,19H,4,16-17H2,1-3H3,(H,20,21)/t5-,7+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid?
(2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 494.52 g/mol, XLogP of -0.35, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-2-(difluoromethylsulfonyl)ethyl]sulfonylamino]-2-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 151028844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).