2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide

C25H34N4O6S — CID 13042176

IUPAC2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide
SMILESCS(=O)CCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C25H34N4O6S/c1-36(35)12-11-22(29-24(33)21(26)14-18-7-9-20(31)10-8-18)25(34)27-15-23(32)28-19(16-30)13-17-5-3-2-4-6-17/h2-10,19,21-22,30-31H,11-16,26H2,1H3,(H,27,34)(H,28,32)(H,29,33)
InChIKeyZNLHMYPHUWWURU-UHFFFAOYSA-N
MW518.64 g/mol
LogP-0.65
Rot. Bonds14

About 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide

2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide (PubChem CID 13042176) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide.

Molecular Properties

Compound Name2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide
PubChem CID13042176
Molecular FormulaC25H34N4O6S
Molecular Weight518.64 g/mol
Exact Mass518.22
IUPAC Name2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide
SMILESCS(=O)CCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C25H34N4O6S/c1-36(35)12-11-22(29-24(33)21(26)14-18-7-9-20(31)10-8-18)25(34)27-15-23(32)28-19(16-30)13-17-5-3-2-4-6-17/h2-10,19,21-22,30-31H,11-16,26H2,1H3,(H,27,34)(H,28,32)(H,29,33)
InChIKeyZNLHMYPHUWWURU-UHFFFAOYSA-N
XLogP-0.65
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-[(S)-methylsulfinyl]butanoic acid
CID 97041677
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 73348687
2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid
CID 91746319
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
(2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 155903715
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 19952155
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 11633185
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 13174937
2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetic acid
CID 54589018
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 10235410
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
(2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 13419955

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide?
The IUPAC name of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide (CID 13042176) is 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide.
What is the SMILES notation for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide?
The canonical SMILES for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide is CS(=O)CCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CO)Cc1ccccc1.
What is the InChIKey of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide?
The InChIKey is ZNLHMYPHUWWURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-36(35)12-11-22(29-24(33)21(26)14-18-7-9-20(31)10-8-18)25(34)27-15-23(32)28-19(16-30)13-17-5-3-2-4-6-17/h2-10,19,21-22,30-31H,11-16,26H2,1H3,(H,27,34)(H,28,32)(H,29,33).
What are the key properties of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide?
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide has a molecular weight of 518.64 g/mol, XLogP of -0.65, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide is sourced from PubChem (CID 13042176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).