4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid

C13H20N4O7 — CID 18223476

IUPAC4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C13H20N4O7/c14-9(18)4-8(13(23)24)17-12(22)7(5-10(19)20)16-11(21)6-2-1-3-15-6/h6-8,15H,1-5H2,(H2,14,18)(H,16,21)(H,17,22)(H,19,20)(H,23,24)
InChIKeyCJZTUKSFZUSNCC-UHFFFAOYSA-N
MW344.32 g/mol
LogP-2.86
Rot. Bonds9

About 4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18223476) has the molecular formula C13H20N4O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid
PubChem CID18223476
Molecular FormulaC13H20N4O7
Molecular Weight344.32 g/mol
Exact Mass344.13
IUPAC Name4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C13H20N4O7/c14-9(18)4-8(13(23)24)17-12(22)7(5-10(19)20)16-11(21)6-2-1-3-15-6/h6-8,15H,1-5H2,(H2,14,18)(H,16,21)(H,17,22)(H,19,20)(H,23,24)
InChIKeyCJZTUKSFZUSNCC-UHFFFAOYSA-N
XLogP-2.86
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.32
LogP ≤ 5-2.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223477
(2R)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 103870279
(3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 10205757
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 145457422
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223690
2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18223497
(2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
CID 145457370
4-amino-4-oxo-2-[2-(pyrrolidine-2-carbonylamino)propanoylamino]butanoic acid
CID 18223420
(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 145457418
(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
CID 145457584
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 10142432
5-amino-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-5-oxopentanoic acid
CID 18223693

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid (CID 18223476) is 4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1)C(=O)O.
What is the InChIKey of 4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is CJZTUKSFZUSNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O7/c14-9(18)4-8(13(23)24)17-12(22)7(5-10(19)20)16-11(21)6-2-1-3-15-6/h6-8,15H,1-5H2,(H2,14,18)(H,16,21)(H,17,22)(H,19,20)(H,23,24).
What are the key properties of 4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 344.32 g/mol, XLogP of -2.86, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18223476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).