(2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H37NO7S — CID 59953408

IUPAC(2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCOC[C@H](Cc1ccc2c(c1)OCO2)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C32H37NO7S/c1-4-37-19-24(15-22-10-12-29-30(17-22)40-20-39-29)38-18-23-9-11-26(27(16-23)25-8-6-5-7-21(25)2)31(34)33-28(32(35)36)13-14-41-3/h5-12,16-17,24,28H,4,13-15,18-20H2,1-3H3,(H,33,34)(H,35,36)/t24-,28-/m0/s1
InChIKeyARNHWMLTRPNPDS-CUBQBAPOSA-N
MW579.72 g/mol
LogP5.49
Rot. Bonds15

About (2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59953408) has the molecular formula C32H37NO7S and a molecular weight of 579.72 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59953408
Molecular FormulaC32H37NO7S
Molecular Weight579.72 g/mol
Exact Mass579.23
IUPAC Name(2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCOC[C@H](Cc1ccc2c(c1)OCO2)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C32H37NO7S/c1-4-37-19-24(15-22-10-12-29-30(17-22)40-20-39-29)38-18-23-9-11-26(27(16-23)25-8-6-5-7-21(25)2)31(34)33-28(32(35)36)13-14-41-3/h5-12,16-17,24,28H,4,13-15,18-20H2,1-3H3,(H,33,34)(H,35,36)/t24-,28-/m0/s1
InChIKeyARNHWMLTRPNPDS-CUBQBAPOSA-N
XLogP5.49
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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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-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
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948716
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949166
2-[[4-[(3-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623441
2-[[2-(2-methylphenyl)-4-(thiophen-2-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70222963
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186
(2S)-2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59953408) is (2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCOC[C@H](Cc1ccc2c(c1)OCO2)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ARNHWMLTRPNPDS-CUBQBAPOSA-N. The full InChI is InChI=1S/C32H37NO7S/c1-4-37-19-24(15-22-10-12-29-30(17-22)40-20-39-29)38-18-23-9-11-26(27(16-23)25-8-6-5-7-21(25)2)31(34)33-28(32(35)36)13-14-41-3/h5-12,16-17,24,28H,4,13-15,18-20H2,1-3H3,(H,33,34)(H,35,36)/t24-,28-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 579.72 g/mol, XLogP of 5.49, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-ethoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59953408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).