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

C23H32N4O10S — CID 19954875

IUPAC2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C23H32N4O10S/c1-38-9-8-16(25-20(33)14(24)10-12-2-4-13(28)5-3-12)22(35)26-15(6-7-18(29)30)21(34)27-17(23(36)37)11-19(31)32/h2-5,14-17,28H,6-11,24H2,1H3,(H,25,33)(H,26,35)(H,27,34)(H,29,30)(H,31,32)(H,36,37)
InChIKeyXYYAWBFQYVNOKM-UHFFFAOYSA-N
MW556.59 g/mol
LogP-1.11
Rot. Bonds17

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (PubChem CID 19954875) has the molecular formula C23H32N4O10S and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
PubChem CID19954875
Molecular FormulaC23H32N4O10S
Molecular Weight556.59 g/mol
Exact Mass556.18
IUPAC Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C23H32N4O10S/c1-38-9-8-16(25-20(33)14(24)10-12-2-4-13(28)5-3-12)22(35)26-15(6-7-18(29)30)21(34)27-17(23(36)37)11-19(31)32/h2-5,14-17,28H,6-11,24H2,1H3,(H,25,33)(H,26,35)(H,27,34)(H,29,30)(H,31,32)(H,36,37)
InChIKeyXYYAWBFQYVNOKM-UHFFFAOYSA-N
XLogP-1.11
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 5-1.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 19951448
5-[[4-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 19952056
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18231944
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18253931
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 19998682
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 19955155
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19952650
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 22657230
(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-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 19954083
4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478223
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704691

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (CID 19954875) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is CSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The InChIKey is XYYAWBFQYVNOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O10S/c1-38-9-8-16(25-20(33)14(24)10-12-2-4-13(28)5-3-12)22(35)26-15(6-7-18(29)30)21(34)27-17(23(36)37)11-19(31)32/h2-5,14-17,28H,6-11,24H2,1H3,(H,25,33)(H,26,35)(H,27,34)(H,29,30)(H,31,32)(H,36,37).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid has a molecular weight of 556.59 g/mol, XLogP of -1.11, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 19954875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).