1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

C22H30N4O8 — CID 19950133

IUPAC1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H30N4O8/c1-12(24-20(31)15(23)11-13-4-6-14(27)7-5-13)19(30)25-16(8-9-18(28)29)21(32)26-10-2-3-17(26)22(33)34/h4-7,12,15-17,27H,2-3,8-11,23H2,1H3,(H,24,31)(H,25,30)(H,28,29)(H,33,34)
InChIKeyMPUIFLKBDIUZDF-UHFFFAOYSA-N
MW478.50 g/mol
LogP-0.81
Rot. Bonds11

About 1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19950133) has the molecular formula C22H30N4O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is 1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID19950133
Molecular FormulaC22H30N4O8
Molecular Weight478.50 g/mol
Exact Mass478.21
IUPAC Name1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H30N4O8/c1-12(24-20(31)15(23)11-13-4-6-14(27)7-5-13)19(30)25-16(8-9-18(28)29)21(32)26-10-2-3-17(26)22(33)34/h4-7,12,15-17,27H,2-3,8-11,23H2,1H3,(H,24,31)(H,25,30)(H,28,29)(H,33,34)
InChIKeyMPUIFLKBDIUZDF-UHFFFAOYSA-N
XLogP-0.81
TPSA199.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 5-0.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 19952294
1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18254859
1-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22652450
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954190
1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18302694
(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175752307
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 145458710
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 19952038
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19951599
1-[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18309556
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 22700166
1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18219719

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (CID 19950133) is 1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MPUIFLKBDIUZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O8/c1-12(24-20(31)15(23)11-13-4-6-14(27)7-5-13)19(30)25-16(8-9-18(28)29)21(32)26-10-2-3-17(26)22(33)34/h4-7,12,15-17,27H,2-3,8-11,23H2,1H3,(H,24,31)(H,25,30)(H,28,29)(H,33,34).
What are the key properties of 1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 478.50 g/mol, XLogP of -0.81, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19950133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).