2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid

C10H18N2O4 — CID 174408077

IUPAC2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid
SMILESCC(C)CC(N)C(=O)C(N)(CC=O)C(=O)O
InChIInChI=1S/C10H18N2O4/c1-6(2)5-7(11)8(14)10(12,3-4-13)9(15)16/h4,6-7H,3,5,11-12H2,1-2H3,(H,15,16)
InChIKeyOHJJHOYAXKBPJS-UHFFFAOYSA-N
MW230.26 g/mol
LogP-0.70
Rot. Bonds7

About 2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid

2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid (PubChem CID 174408077) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid.

Molecular Properties

Compound Name2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid
PubChem CID174408077
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid
SMILESCC(C)CC(N)C(=O)C(N)(CC=O)C(=O)O
InChIInChI=1S/C10H18N2O4/c1-6(2)5-7(11)8(14)10(12,3-4-13)9(15)16/h4,6-7H,3,5,11-12H2,1-2H3,(H,15,16)
InChIKeyOHJJHOYAXKBPJS-UHFFFAOYSA-N
XLogP-0.70
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 155104074
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CID 141485675
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2-amino-4-methylpentanoic acid;chromium
CID 88640601
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
CID 6369563
CID 6369563
2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-2-methylpropanoic acid
CID 62818134
2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid
CID 22315342
(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione
CID 57076326
bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
CID 57354298

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid?
The IUPAC name of 2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid (CID 174408077) is 2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid.
What is the SMILES notation for 2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid?
The canonical SMILES for 2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid is CC(C)CC(N)C(=O)C(N)(CC=O)C(=O)O.
What is the InChIKey of 2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid?
The InChIKey is OHJJHOYAXKBPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-6(2)5-7(11)8(14)10(12,3-4-13)9(15)16/h4,6-7H,3,5,11-12H2,1-2H3,(H,15,16).
What are the key properties of 2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid?
2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid is sourced from PubChem (CID 174408077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).