2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid

C21H32N4O7S — CID 19950342

IUPAC2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(C)O)C(=O)O
InChIInChI=1S/C21H32N4O7S/c1-11(23-19(29)15(22)10-13-4-6-14(27)7-5-13)18(28)25-17(12(2)26)20(30)24-16(21(31)32)8-9-33-3/h4-7,11-12,15-17,26-27H,8-10,22H2,1-3H3,(H,23,29)(H,24,30)(H,25,28)(H,31,32)
InChIKeyMMCYPCZJERGAKN-UHFFFAOYSA-N
MW484.58 g/mol
LogP-1.05
Rot. Bonds13

About 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19950342) has the molecular formula C21H32N4O7S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID19950342
Molecular FormulaC21H32N4O7S
Molecular Weight484.58 g/mol
Exact Mass484.20
IUPAC Name2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(C)O)C(=O)O
InChIInChI=1S/C21H32N4O7S/c1-11(23-19(29)15(22)10-13-4-6-14(27)7-5-13)18(28)25-17(12(2)26)20(30)24-16(21(31)32)8-9-33-3/h4-7,11-12,15-17,26-27H,8-10,22H2,1-3H3,(H,23,29)(H,24,30)(H,25,28)(H,31,32)
InChIKeyMMCYPCZJERGAKN-UHFFFAOYSA-N
XLogP-1.05
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 5-1.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
CID 19955096
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19954705
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19954791
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18743871
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 19955148
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19950738
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18745468
2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18261681
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18749905
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19954908
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 19955155
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 11409148

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 19950342) is 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MMCYPCZJERGAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O7S/c1-11(23-19(29)15(22)10-13-4-6-14(27)7-5-13)18(28)25-17(12(2)26)20(30)24-16(21(31)32)8-9-33-3/h4-7,11-12,15-17,26-27H,8-10,22H2,1-3H3,(H,23,29)(H,24,30)(H,25,28)(H,31,32).
What are the key properties of 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 484.58 g/mol, XLogP of -1.05, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19950342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).