1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

C17H26N4O9 — CID 18486848

IUPAC1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESNCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H26N4O9/c18-8-12(22)19-9(3-5-13(23)24)15(27)20-10(4-6-14(25)26)16(28)21-7-1-2-11(21)17(29)30/h9-11H,1-8,18H2,(H,19,22)(H,20,27)(H,23,24)(H,25,26)(H,29,30)
InChIKeyWHVDQIJQMDEXJG-UHFFFAOYSA-N
MW430.41 g/mol
LogP-2.28
Rot. Bonds12

About 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18486848) has the molecular formula C17H26N4O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18486848
Molecular FormulaC17H26N4O9
Molecular Weight430.41 g/mol
Exact Mass430.17
IUPAC Name1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESNCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H26N4O9/c18-8-12(22)19-9(3-5-13(23)24)15(27)20-10(4-6-14(25)26)16(28)21-7-1-2-11(21)17(29)30/h9-11H,1-8,18H2,(H,19,22)(H,20,27)(H,23,24)(H,25,26)(H,29,30)
InChIKeyWHVDQIJQMDEXJG-UHFFFAOYSA-N
XLogP-2.28
TPSA216.43 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 5-2.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18486985
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18487103
1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18489533
1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18488000
1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18304408
(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 53308269
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 71727918
1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18221079
1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 22697105
1-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18234782
4-[(2-aminoacetyl)amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18487011
1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18263366

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (CID 18486848) is 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WHVDQIJQMDEXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O9/c18-8-12(22)19-9(3-5-13(23)24)15(27)20-10(4-6-14(25)26)16(28)21-7-1-2-11(21)17(29)30/h9-11H,1-8,18H2,(H,19,22)(H,20,27)(H,23,24)(H,25,26)(H,29,30).
What are the key properties of 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 430.41 g/mol, XLogP of -2.28, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18486848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).