3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid

C11H17N3O6 — CID 18219635

IUPAC3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C11H17N3O6/c12-6(4-8(15)16)11(20)14-3-1-2-7(14)10(19)13-5-9(17)18/h6-7H,1-5,12H2,(H,13,19)(H,15,16)(H,17,18)
InChIKeyHICVMZCGVFKTPM-UHFFFAOYSA-N
MW287.27 g/mol
LogP-2.02
Rot. Bonds6

About 3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid

3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 18219635) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID18219635
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C11H17N3O6/c12-6(4-8(15)16)11(20)14-3-1-2-7(14)10(19)13-5-9(17)18/h6-7H,1-5,12H2,(H,13,19)(H,15,16)(H,17,18)
InChIKeyHICVMZCGVFKTPM-UHFFFAOYSA-N
XLogP-2.02
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252233
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18743387
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 11506137
2-[[1-[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18255570
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18746580
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18260159
3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18247190
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 24838464
2-[[1-(2-methylpropanoyl)piperidine-2-carbonyl]amino]acetic acid
CID 119350413
2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175731269
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18301019

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 18219635) is 3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)O.
What is the InChIKey of 3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is HICVMZCGVFKTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6/c12-6(4-8(15)16)11(20)14-3-1-2-7(14)10(19)13-5-9(17)18/h6-7H,1-5,12H2,(H,13,19)(H,15,16)(H,17,18).
What are the key properties of 3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 287.27 g/mol, XLogP of -2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 18219635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).