(2S)-6-amino-2-(methylamino)-6-oxohexanoic acid

C7H14N2O3 — CID 177277672

IUPAC(2S)-6-amino-2-(methylamino)-6-oxohexanoic acid
SMILESCN[C@@H](CCCC(N)=O)C(=O)O
InChIInChI=1S/C7H14N2O3/c1-9-5(7(11)12)3-2-4-6(8)10/h5,9H,2-4H2,1H3,(H2,8,10)(H,11,12)/t5-/m0/s1
InChIKeyGCXNUYSOJXMHIS-YFKPBYRVSA-N
MW174.20 g/mol
LogP-0.69
Rot. Bonds6

About (2S)-6-amino-2-(methylamino)-6-oxohexanoic acid

(2S)-6-amino-2-(methylamino)-6-oxohexanoic acid (PubChem CID 177277672) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is (2S)-6-amino-2-(methylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(methylamino)-6-oxohexanoic acid
PubChem CID177277672
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Name(2S)-6-amino-2-(methylamino)-6-oxohexanoic acid
SMILESCN[C@@H](CCCC(N)=O)C(=O)O
InChIInChI=1S/C7H14N2O3/c1-9-5(7(11)12)3-2-4-6(8)10/h5,9H,2-4H2,1H3,(H2,8,10)(H,11,12)/t5-/m0/s1
InChIKeyGCXNUYSOJXMHIS-YFKPBYRVSA-N
XLogP-0.69
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-(methylamino)pentanoic acid;hydrochloride
CID 23216389
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
2-(methylamino)-5-sulfanylidenehexanoic acid
CID 58234757
5-(diaminomethylamino)-2-(methylamino)pentanoic acid
CID 134576168
(2S)-6-amino-2-(methylamino)-7-oxooctanoic acid
CID 87407162
5-(aminomethylideneamino)-2-(methylamino)pentanoic acid
CID 178031591
(2S)-5-amino-2-(2-methylhydrazinyl)-5-oxopentanoic acid
CID 59039488
(2R)-2-(methylamino)pentanoic acid
CID 15677248

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(methylamino)-6-oxohexanoic acid?
The IUPAC name of (2S)-6-amino-2-(methylamino)-6-oxohexanoic acid (CID 177277672) is (2S)-6-amino-2-(methylamino)-6-oxohexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(methylamino)-6-oxohexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(methylamino)-6-oxohexanoic acid is CN[C@@H](CCCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(methylamino)-6-oxohexanoic acid?
The InChIKey is GCXNUYSOJXMHIS-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-9-5(7(11)12)3-2-4-6(8)10/h5,9H,2-4H2,1H3,(H2,8,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-6-amino-2-(methylamino)-6-oxohexanoic acid?
(2S)-6-amino-2-(methylamino)-6-oxohexanoic acid has a molecular weight of 174.20 g/mol, XLogP of -0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(methylamino)-6-oxohexanoic acid is sourced from PubChem (CID 177277672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).