4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C25H30N4O8 — CID 19952155

IUPAC4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H30N4O8/c26-18(12-16-6-8-17(30)9-7-16)23(34)29-19(10-11-22(32)33)24(35)27-14-21(31)28-20(25(36)37)13-15-4-2-1-3-5-15/h1-9,18-20,30H,10-14,26H2,(H,27,35)(H,28,31)(H,29,34)(H,32,33)(H,36,37)
InChIKeyQZMSXSOBHLTUJP-UHFFFAOYSA-N
MW514.54 g/mol
LogP-0.46
Rot. Bonds14

About 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid

4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 19952155) has the molecular formula C25H30N4O8 and a molecular weight of 514.54 g/mol. Its IUPAC name is 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID19952155
Molecular FormulaC25H30N4O8
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Name4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H30N4O8/c26-18(12-16-6-8-17(30)9-7-16)23(34)29-19(10-11-22(32)33)24(35)27-14-21(31)28-20(25(36)37)13-15-4-2-1-3-5-15/h1-9,18-20,30H,10-14,26H2,(H,27,35)(H,28,31)(H,29,34)(H,32,33)(H,36,37)
InChIKeyQZMSXSOBHLTUJP-UHFFFAOYSA-N
XLogP-0.46
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 5-0.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 19951363
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-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 19951749
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 22699919
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 19952152
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-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
5-amino-2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19952544
4-[(2-aminoacetyl)amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18486890
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18494784

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 19952155) is 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid is NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is QZMSXSOBHLTUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O8/c26-18(12-16-6-8-17(30)9-7-16)23(34)29-19(10-11-22(32)33)24(35)27-14-21(31)28-20(25(36)37)13-15-4-2-1-3-5-15/h1-9,18-20,30H,10-14,26H2,(H,27,35)(H,28,31)(H,29,34)(H,32,33)(H,36,37).
What are the key properties of 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 514.54 g/mol, XLogP of -0.46, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19952155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).