2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid

C22H31N5O10 — CID 18483119

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H31N5O10/c23-13(5-7-17(24)30)19(33)27-16(10-28)21(35)26-15(9-11-1-3-12(29)4-2-11)20(34)25-14(22(36)37)6-8-18(31)32/h1-4,13-16,28-29H,5-10,23H2,(H2,24,30)(H,25,34)(H,26,35)(H,27,33)(H,31,32)(H,36,37)
InChIKeyLGUQHDCQOCLLRW-UHFFFAOYSA-N
MW525.52 g/mol
LogP-3.08
Rot. Bonds16

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (PubChem CID 18483119) has the molecular formula C22H31N5O10 and a molecular weight of 525.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
PubChem CID18483119
Molecular FormulaC22H31N5O10
Molecular Weight525.52 g/mol
Exact Mass525.21
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H31N5O10/c23-13(5-7-17(24)30)19(33)27-16(10-28)21(35)26-15(9-11-1-3-12(29)4-2-11)20(34)25-14(22(36)37)6-8-18(31)32/h1-4,13-16,28-29H,5-10,23H2,(H2,24,30)(H,25,34)(H,26,35)(H,27,33)(H,31,32)(H,36,37)
InChIKeyLGUQHDCQOCLLRW-UHFFFAOYSA-N
XLogP-3.08
TPSA271.47 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 5-3.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479080
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18484319
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18483129
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18477930
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698144
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18252855
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18482892
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18220814
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 145457913
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699780
4-amino-5-[[5-amino-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265113
4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18478083

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (CID 18483119) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is NC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The InChIKey is LGUQHDCQOCLLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O10/c23-13(5-7-17(24)30)19(33)27-16(10-28)21(35)26-15(9-11-1-3-12(29)4-2-11)20(34)25-14(22(36)37)6-8-18(31)32/h1-4,13-16,28-29H,5-10,23H2,(H2,24,30)(H,25,34)(H,26,35)(H,27,33)(H,31,32)(H,36,37).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid has a molecular weight of 525.52 g/mol, XLogP of -3.08, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18483119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).