3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one

C16H33N3O4 — CID 156804456

IUPAC3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one
SMILESCC(C)C(=O)C(N)CC(=O)O.CC(C)C(=O)C(N)CCCCN
InChIInChI=1S/C9H20N2O.C7H13NO3/c1-7(2)9(12)8(11)5-3-4-6-10;1-4(2)7(11)5(8)3-6(9)10/h7-8H,3-6,10-11H2,1-2H3;4-5H,3,8H2,1-2H3,(H,9,10)
InChIKeyKYDLAUXLTYCIOF-UHFFFAOYSA-N
MW331.46 g/mol
LogP0.68
Rot. Bonds10

About 3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one

3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one (PubChem CID 156804456) has the molecular formula C16H33N3O4 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one.

Molecular Properties

Compound Name3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one
PubChem CID156804456
Molecular FormulaC16H33N3O4
Molecular Weight331.46 g/mol
Exact Mass331.25
IUPAC Name3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one
SMILESCC(C)C(=O)C(N)CC(=O)O.CC(C)C(=O)C(N)CCCCN
InChIInChI=1S/C9H20N2O.C7H13NO3/c1-7(2)9(12)8(11)5-3-4-6-10;1-4(2)7(11)5(8)3-6(9)10/h7-8H,3-6,10-11H2,1-2H3;4-5H,3,8H2,1-2H3,(H,9,10)
InChIKeyKYDLAUXLTYCIOF-UHFFFAOYSA-N
XLogP0.68
TPSA149.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-aminobutanedioic acid;(2R)-2,6-diaminohexanoic acid
CID 133109130
2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
CID 138592337
(4S)-4-amino-2-methylnonan-3-one
CID 89254495
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889
10-amino-3-methyldecanoic acid
CID 2832731
(4S)-1,4,8-triamino-2-hydroxyoctan-3-one
CID 141236123
(4R)-4-amino-6-methyl-5-oxoheptanoic acid
CID 139478351
potassium;(2S)-2,6-diaminohexanoic acid;hydride
CID 173031360
3,7-diaminoheptanoic acid
CID 4695301
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 145456781

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one?
The IUPAC name of 3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one (CID 156804456) is 3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one.
What is the SMILES notation for 3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one?
The canonical SMILES for 3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one is CC(C)C(=O)C(N)CC(=O)O.CC(C)C(=O)C(N)CCCCN.
What is the InChIKey of 3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one?
The InChIKey is KYDLAUXLTYCIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O.C7H13NO3/c1-7(2)9(12)8(11)5-3-4-6-10;1-4(2)7(11)5(8)3-6(9)10/h7-8H,3-6,10-11H2,1-2H3;4-5H,3,8H2,1-2H3,(H,9,10).
What are the key properties of 3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one?
3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one has a molecular weight of 331.46 g/mol, XLogP of 0.68, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one is sourced from PubChem (CID 156804456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).