4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid

C33H43NO9S — CID 142641444

IUPAC4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid
SMILESCC(CS(=O)CCCC(=O)O)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H43NO9S/c1-23(22-44(41)17-11-16-29(36)37)31(39)34-27(20-30(38)43-33(2,3)4)28(35)21-42-32(40)26(18-24-12-7-5-8-13-24)19-25-14-9-6-10-15-25/h5-10,12-15,23,26-27H,11,16-22H2,1-4H3,(H,34,39)(H,36,37)
InChIKeyBXVOORMHVOGVJT-UHFFFAOYSA-N
MW629.77 g/mol
LogP3.67
Rot. Bonds18

About 4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid

4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid (PubChem CID 142641444) has the molecular formula C33H43NO9S and a molecular weight of 629.77 g/mol. Its IUPAC name is 4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid.

Molecular Properties

Compound Name4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid
PubChem CID142641444
Molecular FormulaC33H43NO9S
Molecular Weight629.77 g/mol
Exact Mass629.27
IUPAC Name4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid
SMILESCC(CS(=O)CCCC(=O)O)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H43NO9S/c1-23(22-44(41)17-11-16-29(36)37)31(39)34-27(20-30(38)43-33(2,3)4)28(35)21-42-32(40)26(18-24-12-7-5-8-13-24)19-25-14-9-6-10-15-25/h5-10,12-15,23,26-27H,11,16-22H2,1-4H3,(H,34,39)(H,36,37)
InChIKeyBXVOORMHVOGVJT-UHFFFAOYSA-N
XLogP3.67
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.77
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid with MolForge

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Related Compounds

5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid
CID 54048390
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 67612068
(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
CID 67577177
benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate
CID 159827829

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid?
The IUPAC name of 4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid (CID 142641444) is 4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid.
What is the SMILES notation for 4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid?
The canonical SMILES for 4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid is CC(CS(=O)CCCC(=O)O)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid?
The InChIKey is BXVOORMHVOGVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO9S/c1-23(22-44(41)17-11-16-29(36)37)31(39)34-27(20-30(38)43-33(2,3)4)28(35)21-42-32(40)26(18-24-12-7-5-8-13-24)19-25-14-9-6-10-15-25/h5-10,12-15,23,26-27H,11,16-22H2,1-4H3,(H,34,39)(H,36,37).
What are the key properties of 4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid?
4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid has a molecular weight of 629.77 g/mol, XLogP of 3.67, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid is sourced from PubChem (CID 142641444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).