(2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C33H41NO7S — CID 59949095

IUPAC(2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCOC[C@H](OCc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)c1cccc(C(C)C)c1
InChIInChI=1S/C33H41NO7S/c1-6-40-21-31(26-12-9-11-25(19-26)22(2)3)41-20-24-14-15-28(29(18-24)27-13-8-7-10-23(27)4)32(35)34-30(33(36)37)16-17-42(5,38)39/h7-15,18-19,22,30-31H,6,16-17,20-21H2,1-5H3,(H,34,35)(H,36,37)/t30-,31-/m0/s1
InChIKeyDEBWWSWJIBVUDW-CONSDPRKSA-N
MW595.76 g/mol
LogP5.70
Rot. Bonds15

About (2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

(2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 59949095) has the molecular formula C33H41NO7S and a molecular weight of 595.76 g/mol. Its IUPAC name is (2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID59949095
Molecular FormulaC33H41NO7S
Molecular Weight595.76 g/mol
Exact Mass595.26
IUPAC Name(2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCOC[C@H](OCc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)c1cccc(C(C)C)c1
InChIInChI=1S/C33H41NO7S/c1-6-40-21-31(26-12-9-11-25(19-26)22(2)3)41-20-24-14-15-28(29(18-24)27-13-8-7-10-23(27)4)32(35)34-30(33(36)37)16-17-42(5,38)39/h7-15,18-19,22,30-31H,6,16-17,20-21H2,1-5H3,(H,34,35)(H,36,37)/t30-,31-/m0/s1
InChIKeyDEBWWSWJIBVUDW-CONSDPRKSA-N
XLogP5.70
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953326
(2S)-2-[[4-[[(1R)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949023
2-[[4-[[2-ethylsulfanyl-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623342
2-[[4-[[2-ethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623336
(2S)-2-[[4-[[(1R)-2-ethoxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948601
2-[[2-(2-methylphenyl)-4-[1-(2-phenyl-1,3-thiazol-5-yl)pentoxymethyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623855
(2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948759
2-[[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylsulfanylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623070
2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623084
2-[[4-[[1-cyclohexyl-3-(ethylamino)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20648687
(2S)-2-[[4-[1-(3-methoxyphenyl)pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948776
(2S)-2-[[4-[(3-butyl-5-phenylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949412

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 59949095) is (2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is CCOC[C@H](OCc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)c1cccc(C(C)C)c1.
What is the InChIKey of (2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is DEBWWSWJIBVUDW-CONSDPRKSA-N. The full InChI is InChI=1S/C33H41NO7S/c1-6-40-21-31(26-12-9-11-25(19-26)22(2)3)41-20-24-14-15-28(29(18-24)27-13-8-7-10-23(27)4)32(35)34-30(33(36)37)16-17-42(5,38)39/h7-15,18-19,22,30-31H,6,16-17,20-21H2,1-5H3,(H,34,35)(H,36,37)/t30-,31-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
(2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 595.76 g/mol, XLogP of 5.70, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 59949095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).