(2S)-6-imino-2-methyl-5-oxohexanoic acid

C7H11NO3 — CID 177044408

IUPAC(2S)-6-imino-2-methyl-5-oxohexanoic acid
SMILES[H]/N=C/C(=O)CC[C@H](C)C(=O)O
InChIInChI=1S/C7H11NO3/c1-5(7(10)11)2-3-6(9)4-8/h4-5,8H,2-3H2,1H3,(H,10,11)/b8-4+/t5-/m0/s1
InChIKeyARLFPBXOQOWCKB-YEXRNYGCSA-N
MW157.17 g/mol
LogP0.71
Rot. Bonds5

About (2S)-6-imino-2-methyl-5-oxohexanoic acid

(2S)-6-imino-2-methyl-5-oxohexanoic acid (PubChem CID 177044408) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (2S)-6-imino-2-methyl-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-imino-2-methyl-5-oxohexanoic acid
PubChem CID177044408
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(2S)-6-imino-2-methyl-5-oxohexanoic acid
SMILES[H]/N=C/C(=O)CC[C@H](C)C(=O)O
InChIInChI=1S/C7H11NO3/c1-5(7(10)11)2-3-6(9)4-8/h4-5,8H,2-3H2,1H3,(H,10,11)/b8-4+/t5-/m0/s1
InChIKeyARLFPBXOQOWCKB-YEXRNYGCSA-N
XLogP0.71
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-amino-1-iminoheptane-2,6-dione
CID 174311623
fermium;methyl 6-imino-5-oxo-2-(oxomethylamino)hexanoate
CID 166105970
propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate
CID 167015814
methoxymethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014854
ethyl (2S)-2-amino-6-imino-5-oxohexanoate
CID 126555769
propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909
2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid
CID 171550281
trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170446005
calcium;hydride;2-methylpentanedioic acid
CID 173414295
1-iminohept-5-en-2-one
CID 123560377
propan-2-yl (2S)-6-imino-5-oxo-2-[[(2S)-2-propan-2-yloxypentanoyl]amino]hexanoate
CID 167014877
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874

Frequently Asked Questions

What is the IUPAC name of (2S)-6-imino-2-methyl-5-oxohexanoic acid?
The IUPAC name of (2S)-6-imino-2-methyl-5-oxohexanoic acid (CID 177044408) is (2S)-6-imino-2-methyl-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-imino-2-methyl-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-imino-2-methyl-5-oxohexanoic acid is [H]/N=C/C(=O)CC[C@H](C)C(=O)O.
What is the InChIKey of (2S)-6-imino-2-methyl-5-oxohexanoic acid?
The InChIKey is ARLFPBXOQOWCKB-YEXRNYGCSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(7(10)11)2-3-6(9)4-8/h4-5,8H,2-3H2,1H3,(H,10,11)/b8-4+/t5-/m0/s1.
What are the key properties of (2S)-6-imino-2-methyl-5-oxohexanoic acid?
(2S)-6-imino-2-methyl-5-oxohexanoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-imino-2-methyl-5-oxohexanoic acid is sourced from PubChem (CID 177044408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).