(2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid

C8H13NO5 — CID 160809649

IUPAC(2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid
SMILESC[C@H](CC(=O)C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C8H13NO5/c1-4(7(11)12)2-5(10)3-6(9)8(13)14/h4,6H,2-3,9H2,1H3,(H,11,12)(H,13,14)/t4-,6+/m1/s1
InChIKeyFGWGQTUJLYJUOI-XINAWCOVSA-N
MW203.19 g/mol
LogP-0.53
Rot. Bonds6

About (2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid

(2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid (PubChem CID 160809649) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is (2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid.

Molecular Properties

Compound Name(2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid
PubChem CID160809649
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name(2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid
SMILESC[C@H](CC(=O)C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C8H13NO5/c1-4(7(11)12)2-5(10)3-6(9)8(13)14/h4,6H,2-3,9H2,1H3,(H,11,12)(H,13,14)/t4-,6+/m1/s1
InChIKeyFGWGQTUJLYJUOI-XINAWCOVSA-N
XLogP-0.53
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8(S)-Amino-2(R)-methyl-7-oxononanoic acid
CID 177363
2-Amino-6-methylheptanoic acid
CID 22326239
5,9-Diamino-2-methyl-4-oxo-nonanoic acid
CID 14542163
2-Amino-4-methylheptanoic acid
CID 21943660
(3S)-2-amino-3-methylheptanoic acid
CID 23647969
(3R)-2-amino-3-methylheptanoic acid
CID 23647970
5-Amino-2,7-dimethyl-4-oxo-octanoic acid
CID 14542144
(5S)-5-amino-2,7-dimethyl-4-oxooctanoic acid
CID 14542146
2,6-Diamino-2-methylheptanedioic acid
CID 44265066
2,6-Diamino-4-methylheptanedioic acid
CID 44265072
8-Amino-2-methyl-7-oxononanoic acid
CID 54500204
2-Amino-4-methyldecanoic acid
CID 73071401

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid?
The IUPAC name of (2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid (CID 160809649) is (2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid.
What is the SMILES notation for (2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid?
The canonical SMILES for (2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid is C[C@H](CC(=O)C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid?
The InChIKey is FGWGQTUJLYJUOI-XINAWCOVSA-N. The full InChI is InChI=1S/C8H13NO5/c1-4(7(11)12)2-5(10)3-6(9)8(13)14/h4,6H,2-3,9H2,1H3,(H,11,12)(H,13,14)/t4-,6+/m1/s1.
What are the key properties of (2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid?
(2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid has a molecular weight of 203.19 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid is sourced from PubChem (CID 160809649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).