(2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C17H20N2O6S — CID 45267547

IUPAC(2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2ccoc2)C(=O)O)c(C)c1
InChIInChI=1S/C17H20N2O6S/c1-10-6-11(2)15(12(3)7-10)26(23,24)19-14(17(21)22)8-18-16(20)13-4-5-25-9-13/h4-7,9,14,19H,8H2,1-3H3,(H,18,20)(H,21,22)/t14-/m1/s1
InChIKeyODXFIWBNVIYTGK-CQSZACIVSA-N
MW380.42 g/mol
LogP1.37
Rot. Bonds7

About (2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 45267547) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is (2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID45267547
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name(2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2ccoc2)C(=O)O)c(C)c1
InChIInChI=1S/C17H20N2O6S/c1-10-6-11(2)15(12(3)7-10)26(23,24)19-14(17(21)22)8-18-16(20)13-4-5-25-9-13/h4-7,9,14,19H,8H2,1-3H3,(H,18,20)(H,21,22)/t14-/m1/s1
InChIKeyODXFIWBNVIYTGK-CQSZACIVSA-N
XLogP1.37
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45268343
(2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139424709
(2R)-3-(benzylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45270951
(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 70155535
3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22006718
(2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 10529317
N-(3-amino-3-hydroxyimino-2-methylpropyl)furan-3-carboxamide
CID 76952612
(2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 174309788
(2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11799328
N-(4-hydroxy-2-methylpentyl)furan-3-carboxamide
CID 111447081
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
(2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139422195

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 45267547) is (2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2ccoc2)C(=O)O)c(C)c1.
What is the InChIKey of (2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is ODXFIWBNVIYTGK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-10-6-11(2)15(12(3)7-10)26(23,24)19-14(17(21)22)8-18-16(20)13-4-5-25-9-13/h4-7,9,14,19H,8H2,1-3H3,(H,18,20)(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 380.42 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 45267547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).