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

C20H30N4O11 — CID 22698283

IUPAC2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESNC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H30N4O11/c21-10(3-6-14(25)26)19(33)24-9-1-2-13(24)18(32)22-11(4-7-15(27)28)17(31)23-12(20(34)35)5-8-16(29)30/h10-13H,1-9,21H2,(H,22,32)(H,23,31)(H,25,26)(H,27,28)(H,29,30)(H,34,35)
InChIKeyKNCNSHTVASALMC-UHFFFAOYSA-N
MW502.48 g/mol
LogP-2.05
Rot. Bonds15

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

2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 22698283) has the molecular formula C20H30N4O11 and a molecular weight of 502.48 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
PubChem CID22698283
Molecular FormulaC20H30N4O11
Molecular Weight502.48 g/mol
Exact Mass502.19
IUPAC Name2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESNC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H30N4O11/c21-10(3-6-14(25)26)19(33)24-9-1-2-13(24)18(32)22-11(4-7-15(27)28)17(31)23-12(20(34)35)5-8-16(29)30/h10-13H,1-9,21H2,(H,22,32)(H,23,31)(H,25,26)(H,27,28)(H,29,30)(H,34,35)
InChIKeyKNCNSHTVASALMC-UHFFFAOYSA-N
XLogP-2.05
TPSA253.73 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.48
LogP ≤ 5-2.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698282
2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22698300
4-amino-5-[2-[[4-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698224
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
2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
CID 22698183
4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698250
2-[[4-carboxy-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 22657764
4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18260187
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18260376
4-amino-5-[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698431
2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18247986
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18252294

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 22698283) is 2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The InChIKey is KNCNSHTVASALMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O11/c21-10(3-6-14(25)26)19(33)24-9-1-2-13(24)18(32)22-11(4-7-15(27)28)17(31)23-12(20(34)35)5-8-16(29)30/h10-13H,1-9,21H2,(H,22,32)(H,23,31)(H,25,26)(H,27,28)(H,29,30)(H,34,35).
What are the key properties of 2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 502.48 g/mol, XLogP of -2.05, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22698283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).