(2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C30H35NO5S — CID 59953326

IUPAC(2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCOC[C@@H](OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccccc1
InChIInChI=1S/C30H35NO5S/c1-4-35-20-28(23-11-6-5-7-12-23)36-19-22-14-15-25(26(18-22)24-13-9-8-10-21(24)2)29(32)31-27(30(33)34)16-17-37-3/h5-15,18,27-28H,4,16-17,19-20H2,1-3H3,(H,31,32)(H,33,34)/t27-,28+/m0/s1
InChIKeyZJZYUWGHHBPXOV-WUFINQPMSA-N
MW521.68 g/mol
LogP5.89
Rot. Bonds14

About (2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59953326) has the molecular formula C30H35NO5S and a molecular weight of 521.68 g/mol. Its IUPAC name is (2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59953326
Molecular FormulaC30H35NO5S
Molecular Weight521.68 g/mol
Exact Mass521.22
IUPAC Name(2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCOC[C@@H](OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccccc1
InChIInChI=1S/C30H35NO5S/c1-4-35-20-28(23-11-6-5-7-12-23)36-19-22-14-15-25(26(18-22)24-13-9-8-10-21(24)2)29(32)31-27(30(33)34)16-17-37-3/h5-15,18,27-28H,4,16-17,19-20H2,1-3H3,(H,31,32)(H,33,34)/t27-,28+/m0/s1
InChIKeyZJZYUWGHHBPXOV-WUFINQPMSA-N
XLogP5.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(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-[1-(3-methoxyphenyl)pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948776
2-[[4-[[2-ethylsulfanyl-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623342
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
(2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949095
(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
2-[[4-[[1-(furan-2-yl)-2-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014026
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
CID 70226529
CID 70226529
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59953326) is (2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCOC[C@@H](OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)c1ccccc1.
What is the InChIKey of (2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZJZYUWGHHBPXOV-WUFINQPMSA-N. The full InChI is InChI=1S/C30H35NO5S/c1-4-35-20-28(23-11-6-5-7-12-23)36-19-22-14-15-25(26(18-22)24-13-9-8-10-21(24)2)29(32)31-27(30(33)34)16-17-37-3/h5-15,18,27-28H,4,16-17,19-20H2,1-3H3,(H,31,32)(H,33,34)/t27-,28+/m0/s1.
What are the key properties of (2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 521.68 g/mol, XLogP of 5.89, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(1S)-2-ethoxy-1-phenylethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59953326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).