2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid

C8H13N3O6 — CID 129083272

IUPAC2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid
SMILESNC(C=O)CCC(=O)NC(NC(=O)O)C(=O)O
InChIInChI=1S/C8H13N3O6/c9-4(3-12)1-2-5(13)10-6(7(14)15)11-8(16)17/h3-4,6,11H,1-2,9H2,(H,10,13)(H,14,15)(H,16,17)
InChIKeyZPIFIQQTVKFLPN-UHFFFAOYSA-N
MW247.21 g/mol
LogP-1.91
Rot. Bonds7

About 2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid

2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid (PubChem CID 129083272) has the molecular formula C8H13N3O6 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid.

Molecular Properties

Compound Name2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid
PubChem CID129083272
Molecular FormulaC8H13N3O6
Molecular Weight247.21 g/mol
Exact Mass247.08
IUPAC Name2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid
SMILESNC(C=O)CCC(=O)NC(NC(=O)O)C(=O)O
InChIInChI=1S/C8H13N3O6/c9-4(3-12)1-2-5(13)10-6(7(14)15)11-8(16)17/h3-4,6,11H,1-2,9H2,(H,10,13)(H,14,15)(H,16,17)
InChIKeyZPIFIQQTVKFLPN-UHFFFAOYSA-N
XLogP-1.91
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-1.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-oxopentanoic acid;dihydrochloride
CID 23172563
(4S)-4-amino-5-oxopentanoic acid;methane
CID 162048399
4-amino-N-(5-amino-6-oxohexyl)-5-oxopentanamide
CID 138742930
2-amino-5-oxo-5-(1-oxopropan-2-ylamino)pentanoic acid
CID 22152590
(4S)-4-amino-5-oxopentanoate
CID 16722117
14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 134495517
16-[[4-[[4-[(5-amino-6-oxohexyl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168992358
4-amino-N-[5-[2-(2-hydroxyethoxy)ethylamino]-1,5-dioxopentan-2-yl]-5-oxopentanamide
CID 166729277
(4S)-4-amino-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-5-oxopentanamide;ethane;methane
CID 143738115
(2S)-2-amino-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 6993184
2-amino-4-methylphosphanylbutanal;(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid
CID 22875441
[(2S)-5-amino-1,5-dioxopentan-2-yl]carbamic acid
CID 162498855

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid?
The IUPAC name of 2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid (CID 129083272) is 2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid.
What is the SMILES notation for 2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid?
The canonical SMILES for 2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid is NC(C=O)CCC(=O)NC(NC(=O)O)C(=O)O.
What is the InChIKey of 2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid?
The InChIKey is ZPIFIQQTVKFLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O6/c9-4(3-12)1-2-5(13)10-6(7(14)15)11-8(16)17/h3-4,6,11H,1-2,9H2,(H,10,13)(H,14,15)(H,16,17).
What are the key properties of 2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid?
2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid has a molecular weight of 247.21 g/mol, XLogP of -1.91, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-oxopentanoyl)amino]-2-(carboxyamino)acetic acid is sourced from PubChem (CID 129083272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).