2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid

C21H28N4O10 — CID 22699919

IUPAC2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
SMILESNC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H28N4O10/c22-13(5-7-17(28)29)19(32)25-15(9-11-1-3-12(26)4-2-11)20(33)23-10-16(27)24-14(21(34)35)6-8-18(30)31/h1-4,13-15,26H,5-10,22H2,(H,23,33)(H,24,27)(H,25,32)(H,28,29)(H,30,31)(H,34,35)
InChIKeyYTLOMXKFQAZTJR-UHFFFAOYSA-N
MW496.47 g/mol
LogP-1.84
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 22699919) has the molecular formula C21H28N4O10 and a molecular weight of 496.47 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID22699919
Molecular FormulaC21H28N4O10
Molecular Weight496.47 g/mol
Exact Mass496.18
IUPAC Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
SMILESNC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H28N4O10/c22-13(5-7-17(28)29)19(32)25-15(9-11-1-3-12(26)4-2-11)20(33)23-10-16(27)24-14(21(34)35)6-8-18(30)31/h1-4,13-15,26H,5-10,22H2,(H,23,33)(H,24,27)(H,25,32)(H,28,29)(H,30,31)(H,34,35)
InChIKeyYTLOMXKFQAZTJR-UHFFFAOYSA-N
XLogP-1.84
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 5-1.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 18484099
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
4-amino-5-[[1-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696751
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 19951749
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 22651430
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 19952155
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18265600
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700150
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18484319
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18484096
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 18499950

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid (CID 22699919) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid is NC(CCC(=O)O)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-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is YTLOMXKFQAZTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O10/c22-13(5-7-17(28)29)19(32)25-15(9-11-1-3-12(26)4-2-11)20(33)23-10-16(27)24-14(21(34)35)6-8-18(30)31/h1-4,13-15,26H,5-10,22H2,(H,23,33)(H,24,27)(H,25,32)(H,28,29)(H,30,31)(H,34,35).
What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 496.47 g/mol, XLogP of -1.84, 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-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 22699919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).