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

C21H29N5O9 — CID 18484099

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H29N5O9/c22-13(5-7-16(23)28)19(32)26-15(9-11-1-3-12(27)4-2-11)20(33)24-10-17(29)25-14(21(34)35)6-8-18(30)31/h1-4,13-15,27H,5-10,22H2,(H2,23,28)(H,24,33)(H,25,29)(H,26,32)(H,30,31)(H,34,35)
InChIKeyZTDFFAGECILMLR-UHFFFAOYSA-N
MW495.49 g/mol
LogP-2.44
Rot. Bonds15

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 18484099) has the molecular formula C21H29N5O9 and a molecular weight of 495.49 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID18484099
Molecular FormulaC21H29N5O9
Molecular Weight495.49 g/mol
Exact Mass495.20
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H29N5O9/c22-13(5-7-16(23)28)19(32)26-15(9-11-1-3-12(27)4-2-11)20(33)24-10-17(29)25-14(21(34)35)6-8-18(30)31/h1-4,13-15,27H,5-10,22H2,(H2,23,28)(H,24,33)(H,25,29)(H,26,32)(H,30,31)(H,34,35)
InChIKeyZTDFFAGECILMLR-UHFFFAOYSA-N
XLogP-2.44
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 5-2.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

4-amino-5-[[5-amino-1-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264994
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 22699919
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18484319
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18484096
5-amino-2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19952544
6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid
CID 22352945
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-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18301677
4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265495
4-amino-5-[[5-amino-1-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264989
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18483119

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid (CID 18484099) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid is NC(=O)CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is ZTDFFAGECILMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O9/c22-13(5-7-16(23)28)19(32)26-15(9-11-1-3-12(27)4-2-11)20(33)24-10-17(29)25-14(21(34)35)6-8-18(30)31/h1-4,13-15,27H,5-10,22H2,(H2,23,28)(H,24,33)(H,25,29)(H,26,32)(H,30,31)(H,34,35).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 495.49 g/mol, XLogP of -2.44, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18484099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).