2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

C19H27N5O7 — CID 18487483

IUPAC2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)O
InChIInChI=1S/C19H27N5O7/c1-10(19(30)31)22-18(29)14(8-11-2-4-12(25)5-3-11)24-17(28)13(6-7-15(21)26)23-16(27)9-20/h2-5,10,13-14,25H,6-9,20H2,1H3,(H2,21,26)(H,22,29)(H,23,27)(H,24,28)(H,30,31)
InChIKeyXZNURXBAOGEACA-UHFFFAOYSA-N
MW437.45 g/mol
LogP-2.28
Rot. Bonds12

About 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 18487483) has the molecular formula C19H27N5O7 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
PubChem CID18487483
Molecular FormulaC19H27N5O7
Molecular Weight437.45 g/mol
Exact Mass437.19
IUPAC Name2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)O
InChIInChI=1S/C19H27N5O7/c1-10(19(30)31)22-18(29)14(8-11-2-4-12(25)5-3-11)24-17(28)13(6-7-15(21)26)23-16(27)9-20/h2-5,10,13-14,25H,6-9,20H2,1H3,(H2,21,26)(H,22,29)(H,23,27)(H,24,28)(H,30,31)
InChIKeyXZNURXBAOGEACA-UHFFFAOYSA-N
XLogP-2.28
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 5-2.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18487484
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18489819
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18487223
2-[[4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18487184
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18489825
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 10282041
4-[(2-aminoacetyl)amino]-5-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18486991
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18479918
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 22062738
2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoic acid
CID 18484174
5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18235333
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18487099

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (CID 18487483) is 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
The InChIKey is XZNURXBAOGEACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O7/c1-10(19(30)31)22-18(29)14(8-11-2-4-12(25)5-3-11)24-17(28)13(6-7-15(21)26)23-16(27)9-20/h2-5,10,13-14,25H,6-9,20H2,1H3,(H2,21,26)(H,22,29)(H,23,27)(H,24,28)(H,30,31).
What are the key properties of 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 437.45 g/mol, XLogP of -2.28, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 18487483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).