2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid

C9H18N2O3 — CID 62972400

IUPAC2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid
SMILESCC1CN(CC(N)C(=O)O)CCCO1
InChIInChI=1S/C9H18N2O3/c1-7-5-11(3-2-4-14-7)6-8(10)9(12)13/h7-8H,2-6,10H2,1H3,(H,12,13)
InChIKeyMCLVTDIEIQSWBH-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.49
Rot. Bonds3

About 2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid

2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid (PubChem CID 62972400) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid
PubChem CID62972400
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid
SMILESCC1CN(CC(N)C(=O)O)CCCO1
InChIInChI=1S/C9H18N2O3/c1-7-5-11(3-2-4-14-7)6-8(10)9(12)13/h7-8H,2-6,10H2,1H3,(H,12,13)
InChIKeyMCLVTDIEIQSWBH-UHFFFAOYSA-N
XLogP-0.49
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 124829213
2-hydroxy-3-(2-methylmorpholin-4-yl)propanoic acid
CID 130593590
(2R)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-ol
CID 130161382
6-(2-methyl-1,4-oxazepan-4-yl)hexan-2-amine
CID 62986916
(2R)-1,1,1-trifluoro-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 129412710
2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid
CID 63055582
(2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane
CID 124852526
(2S)-3-methyl-1-[(2S)-2-methylmorpholin-4-yl]butan-2-amine
CID 28597475
2-amino-3-(3-carbamoylpiperidin-1-yl)propanoic acid
CID 65443827
1-(2-methylmorpholin-4-yl)propan-2-ol
CID 60886312
(2R)-3,3-dimethyl-1-(2-methylmorpholin-4-yl)butan-2-amine
CID 130522025
2-(2-methyl-1,4-oxazepan-4-yl)pentan-3-one
CID 64866930

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid?
The IUPAC name of 2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid (CID 62972400) is 2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid is CC1CN(CC(N)C(=O)O)CCCO1.
What is the InChIKey of 2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid?
The InChIKey is MCLVTDIEIQSWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-7-5-11(3-2-4-14-7)6-8(10)9(12)13/h7-8H,2-6,10H2,1H3,(H,12,13).
What are the key properties of 2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid?
2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid has a molecular weight of 202.25 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methyl-1,4-oxazepan-4-yl)propanoic acid is sourced from PubChem (CID 62972400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).