2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

C21H30N4O7 — CID 18750705

IUPAC2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(N)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H30N4O7/c1-11(18(28)24-15(21(31)32)10-13-5-7-14(27)8-6-13)23-19(29)16-4-3-9-25(16)20(30)17(22)12(2)26/h5-8,11-12,15-17,26-27H,3-4,9-10,22H2,1-2H3,(H,23,29)(H,24,28)(H,31,32)
InChIKeyROLFXQWCEXCIQH-UHFFFAOYSA-N
MW450.49 g/mol
LogP-1.29
Rot. Bonds9

About 2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18750705) has the molecular formula C21H30N4O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18750705
Molecular FormulaC21H30N4O7
Molecular Weight450.49 g/mol
Exact Mass450.21
IUPAC Name2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(N)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H30N4O7/c1-11(18(28)24-15(21(31)32)10-13-5-7-14(27)8-6-13)23-19(29)16-4-3-9-25(16)20(30)17(22)12(2)26/h5-8,11-12,15-17,26-27H,3-4,9-10,22H2,1-2H3,(H,23,29)(H,24,28)(H,31,32)
InChIKeyROLFXQWCEXCIQH-UHFFFAOYSA-N
XLogP-1.29
TPSA182.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 5-1.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18751062
2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18224460
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18746991
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18751059
2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18750924
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 19941546
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238468
2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18498232
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238408
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238503
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175735270
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 175971285

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 18750705) is 2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is CC(NC(=O)C1CCCN1C(=O)C(N)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is ROLFXQWCEXCIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O7/c1-11(18(28)24-15(21(31)32)10-13-5-7-14(27)8-6-13)23-19(29)16-4-3-9-25(16)20(30)17(22)12(2)26/h5-8,11-12,15-17,26-27H,3-4,9-10,22H2,1-2H3,(H,23,29)(H,24,28)(H,31,32).
What are the key properties of 2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 450.49 g/mol, XLogP of -1.29, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18750705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).