(2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid

C18H20N2O6S — CID 119372503

IUPAC(2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid
SMILESCc1oc(C(=O)N[C@H](C(=O)O)c2ccccc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H20N2O6S/c1-12-15(27(24,25)20-9-5-6-10-20)11-14(26-12)17(21)19-16(18(22)23)13-7-3-2-4-8-13/h2-4,7-8,11,16H,5-6,9-10H2,1H3,(H,19,21)(H,22,23)/t16-/m0/s1
InChIKeyXLDTTZXEPAKWRS-INIZCTEOSA-N
MW392.43 g/mol
LogP1.93
Rot. Bonds6

About (2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid

(2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid (PubChem CID 119372503) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid
PubChem CID119372503
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid
SMILESCc1oc(C(=O)N[C@H](C(=O)O)c2ccccc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H20N2O6S/c1-12-15(27(24,25)20-9-5-6-10-20)11-14(26-12)17(21)19-16(18(22)23)13-7-3-2-4-8-13/h2-4,7-8,11,16H,5-6,9-10H2,1H3,(H,19,21)(H,22,23)/t16-/m0/s1
InChIKeyXLDTTZXEPAKWRS-INIZCTEOSA-N
XLogP1.93
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]butanoic acid
CID 119223538
N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 94034180
5-methyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55965207
5-methyl-N-naphthalen-2-yl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 78883946
5-methyl-N-[(1-phenylcyclopropyl)methyl]-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55758629
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55757418
N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 94829019
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 51955734
N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 119606159
5-methyl-N-piperidin-3-yl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 119425165
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55761895
N,5-dimethyl-N-propan-2-yl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 78883965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid (CID 119372503) is (2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid is Cc1oc(C(=O)N[C@H](C(=O)O)c2ccccc2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of (2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid?
The InChIKey is XLDTTZXEPAKWRS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-12-15(27(24,25)20-9-5-6-10-20)11-14(26-12)17(21)19-16(18(22)23)13-7-3-2-4-8-13/h2-4,7-8,11,16H,5-6,9-10H2,1H3,(H,19,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid?
(2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid has a molecular weight of 392.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 119372503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).