2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid

C16H29N3O6 — CID 141485675

IUPAC2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid
SMILESCC(C)CC(N)(C(=O)O)C(=O)CC(N)C(=O)C(N)(CC(C)C)C(=O)O
InChIInChI=1S/C16H29N3O6/c1-8(2)6-15(18,13(22)23)11(20)5-10(17)12(21)16(19,14(24)25)7-9(3)4/h8-10H,5-7,17-19H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyLCLYSSGESCEUKX-UHFFFAOYSA-N
MW359.42 g/mol
LogP-0.50
Rot. Bonds11

About 2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid

2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid (PubChem CID 141485675) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid.

Molecular Properties

Compound Name2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid
PubChem CID141485675
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Name2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid
SMILESCC(C)CC(N)(C(=O)O)C(=O)CC(N)C(=O)C(N)(CC(C)C)C(=O)O
InChIInChI=1S/C16H29N3O6/c1-8(2)6-15(18,13(22)23)11(20)5-10(17)12(21)16(19,14(24)25)7-9(3)4/h8-10H,5-7,17-19H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyLCLYSSGESCEUKX-UHFFFAOYSA-N
XLogP-0.50
TPSA186.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid
CID 22315342
(2S)-2-amino-2-(2-methylpropyl)-3-oxodecanoic acid
CID 140785640
2-amino-4-methyl-2-oxaldehydoylpentanoic acid
CID 175537658
2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid
CID 174408077
(2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid
CID 88519440
2-amino-2-(aminomethyl)-4-methylpentanoic acid
CID 11019164
(2S)-2-amino-2-ethyl-4-methylpentanoic acid
CID 45122151
(2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid
CID 141082630
2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid
CID 174352242
(4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid
CID 139916200
(2R)-2-amino-2-ethenyl-4-methylpentanoic acid
CID 10511127
(2S)-2-amino-2-(deuteriomethyl)-4-methylpentanoic acid;hydrochloride
CID 172557407

Frequently Asked Questions

What is the IUPAC name of 2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid?
The IUPAC name of 2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid (CID 141485675) is 2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid.
What is the SMILES notation for 2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid?
The canonical SMILES for 2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid is CC(C)CC(N)(C(=O)O)C(=O)CC(N)C(=O)C(N)(CC(C)C)C(=O)O.
What is the InChIKey of 2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid?
The InChIKey is LCLYSSGESCEUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-8(2)6-15(18,13(22)23)11(20)5-10(17)12(21)16(19,14(24)25)7-9(3)4/h8-10H,5-7,17-19H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid?
2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid has a molecular weight of 359.42 g/mol, XLogP of -0.50, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid is sourced from PubChem (CID 141485675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).