4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C19H26N4O8 — CID 19952011

IUPAC4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C19H26N4O8/c1-10(17(29)21-9-16(27)28)22-19(31)14(6-7-15(25)26)23-18(30)13(20)8-11-2-4-12(24)5-3-11/h2-5,10,13-14,24H,6-9,20H2,1H3,(H,21,29)(H,22,31)(H,23,30)(H,25,26)(H,27,28)
InChIKeyRLMHQBMVZDYXMR-UHFFFAOYSA-N
MW438.44 g/mol
LogP-1.68
Rot. Bonds12

About 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 19952011) has the molecular formula C19H26N4O8 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID19952011
Molecular FormulaC19H26N4O8
Molecular Weight438.44 g/mol
Exact Mass438.18
IUPAC Name4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C19H26N4O8/c1-10(17(29)21-9-16(27)28)22-19(31)14(6-7-15(25)26)23-18(30)13(20)8-11-2-4-12(24)5-3-11/h2-5,10,13-14,24H,6-9,20H2,1H3,(H,21,29)(H,22,31)(H,23,30)(H,25,26)(H,27,28)
InChIKeyRLMHQBMVZDYXMR-UHFFFAOYSA-N
XLogP-1.68
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 5-1.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19952208
2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 19950813
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 19952327
4-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 14840432
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19950129
4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18234934
(4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 40806608
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18231946
(4S)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175727865
4-amino-5-[[4-carboxy-1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264453
4-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 4302466
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10033203

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 19952011) is 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is RLMHQBMVZDYXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O8/c1-10(17(29)21-9-16(27)28)22-19(31)14(6-7-15(25)26)23-18(30)13(20)8-11-2-4-12(24)5-3-11/h2-5,10,13-14,24H,6-9,20H2,1H3,(H,21,29)(H,22,31)(H,23,30)(H,25,26)(H,27,28).
What are the key properties of 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 438.44 g/mol, XLogP of -1.68, 12 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-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19952011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).