2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

C17H26N4O9 — CID 18238234

IUPAC2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H26N4O9/c1-8(18)16(28)21-6-2-3-11(21)15(27)19-9(4-5-12(22)23)14(26)20-10(17(29)30)7-13(24)25/h8-11H,2-7,18H2,1H3,(H,19,27)(H,20,26)(H,22,23)(H,24,25)(H,29,30)
InChIKeyVYOYHXBDGWQKPZ-UHFFFAOYSA-N
MW430.41 g/mol
LogP-2.28
Rot. Bonds11

About 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (PubChem CID 18238234) has the molecular formula C17H26N4O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
PubChem CID18238234
Molecular FormulaC17H26N4O9
Molecular Weight430.41 g/mol
Exact Mass430.17
IUPAC Name2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H26N4O9/c1-8(18)16(28)21-6-2-3-11(21)15(27)19-9(4-5-12(22)23)14(26)20-10(17(29)30)7-13(24)25/h8-11H,2-7,18H2,1H3,(H,19,27)(H,20,26)(H,22,23)(H,24,25)(H,29,30)
InChIKeyVYOYHXBDGWQKPZ-UHFFFAOYSA-N
XLogP-2.28
TPSA216.43 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
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 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

4-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18238235
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18238373
2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
CID 18238137
2-[[4-carboxy-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 22657764
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 174951004
2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22698300
2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22698283
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18238455
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698240
(4S)-4-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 162368889
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18297062
4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252189

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (CID 18238234) is 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is CC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The InChIKey is VYOYHXBDGWQKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O9/c1-8(18)16(28)21-6-2-3-11(21)15(27)19-9(4-5-12(22)23)14(26)20-10(17(29)30)7-13(24)25/h8-11H,2-7,18H2,1H3,(H,19,27)(H,20,26)(H,22,23)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid has a molecular weight of 430.41 g/mol, XLogP of -2.28, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18238234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).