2,4-diamino-2-methyl-3-oxoheptanedioic acid

C8H14N2O5 — CID 20977092

IUPAC2,4-diamino-2-methyl-3-oxoheptanedioic acid
SMILESCC(N)(C(=O)O)C(=O)C(N)CCC(=O)O
InChIInChI=1S/C8H14N2O5/c1-8(10,7(14)15)6(13)4(9)2-3-5(11)12/h4H,2-3,9-10H2,1H3,(H,11,12)(H,14,15)
InChIKeyNHIQKCPDSMAWLT-UHFFFAOYSA-N
MW218.21 g/mol
LogP-1.45
Rot. Bonds6

About 2,4-diamino-2-methyl-3-oxoheptanedioic acid

2,4-diamino-2-methyl-3-oxoheptanedioic acid (PubChem CID 20977092) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2,4-diamino-2-methyl-3-oxoheptanedioic acid.

Molecular Properties

Compound Name2,4-diamino-2-methyl-3-oxoheptanedioic acid
PubChem CID20977092
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name2,4-diamino-2-methyl-3-oxoheptanedioic acid
SMILESCC(N)(C(=O)O)C(=O)C(N)CCC(=O)O
InChIInChI=1S/C8H14N2O5/c1-8(10,7(14)15)6(13)4(9)2-3-5(11)12/h4H,2-3,9-10H2,1H3,(H,11,12)(H,14,15)
InChIKeyNHIQKCPDSMAWLT-UHFFFAOYSA-N
XLogP-1.45
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane
CID 158948664
4-amino-6,6,7-trimethyl-5-oxooctanoic acid
CID 129034412
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(4R)-4,5-diamino-5-oxopentanoic acid
CID 5288447
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
2-aminopentanedioic acid;hexahydrate
CID 173177476
(4S)-4,5-diamino-5-oxopentanoic acid
CID 22802675

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-2-methyl-3-oxoheptanedioic acid?
The IUPAC name of 2,4-diamino-2-methyl-3-oxoheptanedioic acid (CID 20977092) is 2,4-diamino-2-methyl-3-oxoheptanedioic acid.
What is the SMILES notation for 2,4-diamino-2-methyl-3-oxoheptanedioic acid?
The canonical SMILES for 2,4-diamino-2-methyl-3-oxoheptanedioic acid is CC(N)(C(=O)O)C(=O)C(N)CCC(=O)O.
What is the InChIKey of 2,4-diamino-2-methyl-3-oxoheptanedioic acid?
The InChIKey is NHIQKCPDSMAWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-8(10,7(14)15)6(13)4(9)2-3-5(11)12/h4H,2-3,9-10H2,1H3,(H,11,12)(H,14,15).
What are the key properties of 2,4-diamino-2-methyl-3-oxoheptanedioic acid?
2,4-diamino-2-methyl-3-oxoheptanedioic acid has a molecular weight of 218.21 g/mol, XLogP of -1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-2-methyl-3-oxoheptanedioic acid is sourced from PubChem (CID 20977092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).