2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C21H30N4O6 — CID 18239222

IUPAC2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O
InChIInChI=1S/C21H30N4O6/c1-12(22)18(27)24-17(13(2)26)20(29)25-10-6-9-16(25)19(28)23-15(21(30)31)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15-17,26H,6,9-11,22H2,1-2H3,(H,23,28)(H,24,27)(H,30,31)
InChIKeyGPMLSZBRLSIYGT-UHFFFAOYSA-N
MW434.49 g/mol
LogP-1.00
Rot. Bonds9

About 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 18239222) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID18239222
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O
InChIInChI=1S/C21H30N4O6/c1-12(22)18(27)24-17(13(2)26)20(29)25-10-6-9-16(25)19(28)23-15(21(30)31)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15-17,26H,6,9-11,22H2,1-2H3,(H,23,28)(H,24,27)(H,30,31)
InChIKeyGPMLSZBRLSIYGT-UHFFFAOYSA-N
XLogP-1.00
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 5-1.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18616076
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10230823
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10297534
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 59517977
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18238224
(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10234195
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18300268
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238503
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238408

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 18239222) is 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is CC(N)C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O.
What is the InChIKey of 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is GPMLSZBRLSIYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-12(22)18(27)24-17(13(2)26)20(29)25-10-6-9-16(25)19(28)23-15(21(30)31)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15-17,26H,6,9-11,22H2,1-2H3,(H,23,28)(H,24,27)(H,30,31).
What are the key properties of 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 434.49 g/mol, XLogP of -1.00, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18239222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).