2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C22H30N4O8 — CID 18240010

IUPAC2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H30N4O8/c1-12(23)19(30)25-16(11-13-4-6-14(27)7-5-13)21(32)26-10-2-3-17(26)20(31)24-15(22(33)34)8-9-18(28)29/h4-7,12,15-17,27H,2-3,8-11,23H2,1H3,(H,24,31)(H,25,30)(H,28,29)(H,33,34)
InChIKeyMULNBHUXCPTPCY-UHFFFAOYSA-N
MW478.50 g/mol
LogP-0.81
Rot. Bonds11

About 2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 18240010) has the molecular formula C22H30N4O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID18240010
Molecular FormulaC22H30N4O8
Molecular Weight478.50 g/mol
Exact Mass478.21
IUPAC Name2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H30N4O8/c1-12(23)19(30)25-16(11-13-4-6-14(27)7-5-13)21(32)26-10-2-3-17(26)20(31)24-15(22(33)34)8-9-18(28)29/h4-7,12,15-17,27H,2-3,8-11,23H2,1H3,(H,24,31)(H,25,30)(H,28,29)(H,33,34)
InChIKeyMULNBHUXCPTPCY-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

Analyze 2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 175706615
4-amino-5-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698077
2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18616076
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18309727
4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263945
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 145453709
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10297534
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 19999483
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18301829
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
4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18487028

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 18240010) is 2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is MULNBHUXCPTPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O8/c1-12(23)19(30)25-16(11-13-4-6-14(27)7-5-13)21(32)26-10-2-3-17(26)20(31)24-15(22(33)34)8-9-18(28)29/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 2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic 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 2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18240010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).