2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C23H29N3O6S — CID 14600566

IUPAC2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCSCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C23H29N3O6S/c1-33-11-10-18(24)21(29)25-19(12-14-2-6-16(27)7-3-14)22(30)26-20(23(31)32)13-15-4-8-17(28)9-5-15/h2-9,18-20,27-28H,10-13,24H2,1H3,(H,25,29)(H,26,30)(H,31,32)
InChIKeyGHQFLTYXGUETFD-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.02
Rot. Bonds12

About 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 14600566) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID14600566
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCSCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C23H29N3O6S/c1-33-11-10-18(24)21(29)25-19(12-14-2-6-16(27)7-3-14)22(30)26-20(23(31)32)13-15-4-8-17(28)9-5-15/h2-9,18-20,27-28H,10-13,24H2,1H3,(H,25,29)(H,26,30)(H,31,32)
InChIKeyGHQFLTYXGUETFD-UHFFFAOYSA-N
XLogP1.02
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 10135556
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999090
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18312117
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145456868
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 19998682
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251668
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998777
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455545
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18311857
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998198
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18310610
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18311414

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 14600566) is 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CSCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is GHQFLTYXGUETFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-33-11-10-18(24)21(29)25-19(12-14-2-6-16(27)7-3-14)22(30)26-20(23(31)32)13-15-4-8-17(28)9-5-15/h2-9,18-20,27-28H,10-13,24H2,1H3,(H,25,29)(H,26,30)(H,31,32).
What are the key properties of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 475.57 g/mol, XLogP of 1.02, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 14600566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).