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

C26H36N2O7S2 — CID 68568006

IUPAC(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid
SMILESCCCN([C@@H](C(=O)O)C1CCN(C(=O)OC(C)C)CC1)S(=O)(=O)c1ccc(-c2ccc(OCC)cc2)s1
InChIInChI=1S/C26H36N2O7S2/c1-5-15-28(24(25(29)30)20-13-16-27(17-14-20)26(31)35-18(3)4)37(32,33)23-12-11-22(36-23)19-7-9-21(10-8-19)34-6-2/h7-12,18,20,24H,5-6,13-17H2,1-4H3,(H,29,30)/t24-/m1/s1
InChIKeyVUVYYGDSDRRWMT-XMMPIXPASA-N
MW552.72 g/mol
LogP4.92
Rot. Bonds11

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

(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid (PubChem CID 68568006) has the molecular formula C26H36N2O7S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid
PubChem CID68568006
Molecular FormulaC26H36N2O7S2
Molecular Weight552.72 g/mol
Exact Mass552.20
IUPAC Name(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid
SMILESCCCN([C@@H](C(=O)O)C1CCN(C(=O)OC(C)C)CC1)S(=O)(=O)c1ccc(-c2ccc(OCC)cc2)s1
InChIInChI=1S/C26H36N2O7S2/c1-5-15-28(24(25(29)30)20-13-16-27(17-14-20)26(31)35-18(3)4)37(32,33)23-12-11-22(36-23)19-7-9-21(10-8-19)34-6-2/h7-12,18,20,24H,5-6,13-17H2,1-4H3,(H,29,30)/t24-/m1/s1
InChIKeyVUVYYGDSDRRWMT-XMMPIXPASA-N
XLogP4.92
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-methylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid
CID 68566668
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
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
propan-2-yl 4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 59177825
propan-2-yl 4-[6-[(4-methylphenoxy)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-1-carboxylate
CID 131999234
(4-ethoxyphenyl) 4-aminopiperidine-1-carboxylate
CID 116819285
2-[cyclopropyl-[2-(4-ethoxyphenoxy)ethyl]amino]propanoic acid
CID 122083066
CID 143689729
CID 143689729
3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838249
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8746936
propan-2-yl 4-benzoyloxypiperidine-1-carboxylate
CID 143813196

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid?
The IUPAC name of (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid (CID 68568006) is (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid.
What is the SMILES notation for (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid?
The canonical SMILES for (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid is CCCN([C@@H](C(=O)O)C1CCN(C(=O)OC(C)C)CC1)S(=O)(=O)c1ccc(-c2ccc(OCC)cc2)s1.
What is the InChIKey of (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid?
The InChIKey is VUVYYGDSDRRWMT-XMMPIXPASA-N. The full InChI is InChI=1S/C26H36N2O7S2/c1-5-15-28(24(25(29)30)20-13-16-27(17-14-20)26(31)35-18(3)4)37(32,33)23-12-11-22(36-23)19-7-9-21(10-8-19)34-6-2/h7-12,18,20,24H,5-6,13-17H2,1-4H3,(H,29,30)/t24-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid?
(2R)-2-[[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid has a molecular weight of 552.72 g/mol, XLogP of 4.92, 11 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-propylamino]-2-(1-propan-2-yloxycarbonylpiperidin-4-yl)acetic acid is sourced from PubChem (CID 68568006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).