4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

C19H26N4O9 — CID 18490755

IUPAC4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESNCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C19H26N4O9/c20-8-15(26)21-14(9-24)18(30)22-12(5-6-16(27)28)17(29)23-13(19(31)32)7-10-1-3-11(25)4-2-10/h1-4,12-14,24-25H,5-9,20H2,(H,21,26)(H,22,30)(H,23,29)(H,27,28)(H,31,32)
InChIKeyDNUFEZNMOMEDFH-UHFFFAOYSA-N
MW454.44 g/mol
LogP-2.71
Rot. Bonds13

About 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18490755) has the molecular formula C19H26N4O9 and a molecular weight of 454.44 g/mol. Its IUPAC name is 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
PubChem CID18490755
Molecular FormulaC19H26N4O9
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC Name4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESNCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C19H26N4O9/c20-8-15(26)21-14(9-24)18(30)22-12(5-6-16(27)28)17(29)23-13(19(31)32)7-10-1-3-11(25)4-2-10/h1-4,12-14,24-25H,5-9,20H2,(H,21,26)(H,22,30)(H,23,29)(H,27,28)(H,31,32)
InChIKeyDNUFEZNMOMEDFH-UHFFFAOYSA-N
XLogP-2.71
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 5-2.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

3-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18490715
4-[(2-aminoacetyl)amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18486890
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10418512
4-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18489577
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18487099
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18489777
2-[[4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18487184
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-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18487223
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18485455
2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18220980
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (CID 18490755) is 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is DNUFEZNMOMEDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O9/c20-8-15(26)21-14(9-24)18(30)22-12(5-6-16(27)28)17(29)23-13(19(31)32)7-10-1-3-11(25)4-2-10/h1-4,12-14,24-25H,5-9,20H2,(H,21,26)(H,22,30)(H,23,29)(H,27,28)(H,31,32).
What are the key properties of 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 454.44 g/mol, XLogP of -2.71, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18490755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).