(4R)-4-acetamido-6-methyl-2-oxoheptanoic acid

C10H17NO4 — CID 165355470

IUPAC(4R)-4-acetamido-6-methyl-2-oxoheptanoic acid
SMILESCC(=O)N[C@@H](CC(=O)C(=O)O)CC(C)C
InChIInChI=1S/C10H17NO4/c1-6(2)4-8(11-7(3)12)5-9(13)10(14)15/h6,8H,4-5H2,1-3H3,(H,11,12)(H,14,15)/t8-/m1/s1
InChIKeyUDOXNLQKYQVMAD-MRVPVSSYSA-N
MW215.25 g/mol
LogP0.58
Rot. Bonds6

About (4R)-4-acetamido-6-methyl-2-oxoheptanoic acid

(4R)-4-acetamido-6-methyl-2-oxoheptanoic acid (PubChem CID 165355470) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (4R)-4-acetamido-6-methyl-2-oxoheptanoic acid.

Molecular Properties

Compound Name(4R)-4-acetamido-6-methyl-2-oxoheptanoic acid
PubChem CID165355470
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(4R)-4-acetamido-6-methyl-2-oxoheptanoic acid
SMILESCC(=O)N[C@@H](CC(=O)C(=O)O)CC(C)C
InChIInChI=1S/C10H17NO4/c1-6(2)4-8(11-7(3)12)5-9(13)10(14)15/h6,8H,4-5H2,1-3H3,(H,11,12)(H,14,15)/t8-/m1/s1
InChIKeyUDOXNLQKYQVMAD-MRVPVSSYSA-N
XLogP0.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(carboxyamino)-5-methylhexanoic acid
CID 174574418
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
3-formamido-5-methylhexanoic acid
CID 83618480
sodium;hydride;4-methyl-2-oxopentanoic acid
CID 173063393
N-[(1S)-1-amino-3-methylbutyl]acetamide
CID 58319717
[(3S)-1-hydrazinyl-5-methyl-1-oxohexan-3-yl]carbamic acid
CID 174157890
ethane;formic acid;N-(4-methylpentan-2-yl)acetamide
CID 144674968
(3R)-3-(decanoylamino)-5-methylhexanoic acid
CID 10380017
(3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid
CID 126442536
methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963905
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate
CID 90657166

Frequently Asked Questions

What is the IUPAC name of (4R)-4-acetamido-6-methyl-2-oxoheptanoic acid?
The IUPAC name of (4R)-4-acetamido-6-methyl-2-oxoheptanoic acid (CID 165355470) is (4R)-4-acetamido-6-methyl-2-oxoheptanoic acid.
What is the SMILES notation for (4R)-4-acetamido-6-methyl-2-oxoheptanoic acid?
The canonical SMILES for (4R)-4-acetamido-6-methyl-2-oxoheptanoic acid is CC(=O)N[C@@H](CC(=O)C(=O)O)CC(C)C.
What is the InChIKey of (4R)-4-acetamido-6-methyl-2-oxoheptanoic acid?
The InChIKey is UDOXNLQKYQVMAD-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6(2)4-8(11-7(3)12)5-9(13)10(14)15/h6,8H,4-5H2,1-3H3,(H,11,12)(H,14,15)/t8-/m1/s1.
What are the key properties of (4R)-4-acetamido-6-methyl-2-oxoheptanoic acid?
(4R)-4-acetamido-6-methyl-2-oxoheptanoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-acetamido-6-methyl-2-oxoheptanoic acid is sourced from PubChem (CID 165355470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).