(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid

C24H32N2O7S2 — CID 68566668

IUPAC(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid
SMILESCCOc1ccc(-c2ccc(S(=O)(=O)N(C)[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIInChI=1S/C24H32N2O7S2/c1-5-32-19-8-6-17(7-9-19)20-10-11-21(34-20)35(30,31)25(4)22(23(27)28)18-12-14-26(15-13-18)24(29)33-16(2)3/h6-11,16,18,22H,5,12-15H2,1-4H3,(H,27,28)/t22-/m1/s1
InChIKeyFXLZFVYGMZOLFP-JOCHJYFZSA-N
MW524.66 g/mol
LogP4.14
Rot. Bonds9

About (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid

(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid (PubChem CID 68566668) has the molecular formula C24H32N2O7S2 and a molecular weight of 524.66 g/mol. Its IUPAC name is (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid
PubChem CID68566668
Molecular FormulaC24H32N2O7S2
Molecular Weight524.66 g/mol
Exact Mass524.17
IUPAC Name(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid
SMILESCCOc1ccc(-c2ccc(S(=O)(=O)N(C)[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIInChI=1S/C24H32N2O7S2/c1-5-32-19-8-6-17(7-9-19)20-10-11-21(34-20)35(30,31)25(4)22(23(27)28)18-12-14-26(15-13-18)24(29)33-16(2)3/h6-11,16,18,22H,5,12-15H2,1-4H3,(H,27,28)/t22-/m1/s1
InChIKeyFXLZFVYGMZOLFP-JOCHJYFZSA-N
XLogP4.14
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid
CID 68568006
5-(4-ethoxyphenyl)thiophene-2-sulfonamide
CID 121010461
propan-2-yl 4-[[methyl-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 71657468
propan-2-yl 4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 59177825
3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838249
propan-2-yl 4-[6-[(4-methylphenoxy)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-1-carboxylate
CID 131999234
5-chloro-N-methyl-N-[1-(1-methylpiperidin-4-yl)ethyl]thiophene-2-sulfonamide
CID 75450241
propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
CID 59177766
(4-ethoxyphenyl) 4-aminopiperidine-1-carboxylate
CID 116819285
2-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]propanoic acid
CID 62637176
CID 143689729
CID 143689729
(4-ethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261765

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid?
The IUPAC name of (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid (CID 68566668) is (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid.
What is the SMILES notation for (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid?
The canonical SMILES for (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid is CCOc1ccc(-c2ccc(S(=O)(=O)N(C)[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1.
What is the InChIKey of (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid?
The InChIKey is FXLZFVYGMZOLFP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H32N2O7S2/c1-5-32-19-8-6-17(7-9-19)20-10-11-21(34-20)35(30,31)25(4)22(23(27)28)18-12-14-26(15-13-18)24(29)33-16(2)3/h6-11,16,18,22H,5,12-15H2,1-4H3,(H,27,28)/t22-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid?
(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid has a molecular weight of 524.66 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid is sourced from PubChem (CID 68566668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).