2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid

C9H15N3O6 — CID 18218179

IUPAC2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid
SMILESNC(=O)CC(N)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)
InChIKeyIIFDPDVJAHQFSR-UHFFFAOYSA-N
MW261.23 g/mol
LogP-2.38
Rot. Bonds8

About 2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid

2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid (PubChem CID 18218179) has the molecular formula C9H15N3O6 and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid
PubChem CID18218179
Molecular FormulaC9H15N3O6
Molecular Weight261.23 g/mol
Exact Mass261.10
IUPAC Name2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid
SMILESNC(=O)CC(N)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)
InChIKeyIIFDPDVJAHQFSR-UHFFFAOYSA-N
XLogP-2.38
TPSA172.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-2.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-amino-2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 22654119
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 25125736
5-amino-2-[[4-amino-2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 22654120
2-[[4-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]butanoyl]amino]butanedioic acid
CID 22653378
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 22653720
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18263297
5-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18247409
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 145454423
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18249024
5-amino-2-[[4-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18247349
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18249004
4-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 18247405

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid?
The IUPAC name of 2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid (CID 18218179) is 2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid is NC(=O)CC(N)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid?
The InChIKey is IIFDPDVJAHQFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18).
What are the key properties of 2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid?
2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid has a molecular weight of 261.23 g/mol, XLogP of -2.38, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid is sourced from PubChem (CID 18218179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).