2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid

C10H18N2O3 — CID 70124149

IUPAC2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid
SMILESCC1(C)CCC[C@H](N)C(=O)N1CC(=O)O
InChIInChI=1S/C10H18N2O3/c1-10(2)5-3-4-7(11)9(15)12(10)6-8(13)14/h7H,3-6,11H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyYYLWFRVNOFOQSU-ZETCQYMHSA-N
MW214.26 g/mol
LogP0.19
Rot. Bonds2

About 2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid

2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid (PubChem CID 70124149) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid
PubChem CID70124149
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid
SMILESCC1(C)CCC[C@H](N)C(=O)N1CC(=O)O
InChIInChI=1S/C10H18N2O3/c1-10(2)5-3-4-7(11)9(15)12(10)6-8(13)14/h7H,3-6,11H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyYYLWFRVNOFOQSU-ZETCQYMHSA-N
XLogP0.19
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid (CID 70124149) is 2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid is CC1(C)CCC[C@H](N)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid?
The InChIKey is YYLWFRVNOFOQSU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-10(2)5-3-4-7(11)9(15)12(10)6-8(13)14/h7H,3-6,11H2,1-2H3,(H,13,14)/t7-/m0/s1.
What are the key properties of 2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid?
2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid has a molecular weight of 214.26 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 70124149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).