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

C8H16N2O3 — CID 106491180

IUPAC2-amino-3-(1,4-oxazepan-2-yl)propanoic acid
SMILESNC(CC1CNCCCO1)C(=O)O
InChIInChI=1S/C8H16N2O3/c9-7(8(11)12)4-6-5-10-2-1-3-13-6/h6-7,10H,1-5,9H2,(H,11,12)
InChIKeyXHONZKROVYHROV-UHFFFAOYSA-N
MW188.23 g/mol
LogP-0.83
Rot. Bonds3

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

2-amino-3-(1,4-oxazepan-2-yl)propanoic acid (PubChem CID 106491180) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-amino-3-(1,4-oxazepan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1,4-oxazepan-2-yl)propanoic acid
PubChem CID106491180
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name2-amino-3-(1,4-oxazepan-2-yl)propanoic acid
SMILESNC(CC1CNCCCO1)C(=O)O
InChIInChI=1S/C8H16N2O3/c9-7(8(11)12)4-6-5-10-2-1-3-13-6/h6-7,10H,1-5,9H2,(H,11,12)
InChIKeyXHONZKROVYHROV-UHFFFAOYSA-N
XLogP-0.83
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-(oxan-2-yl)propanoic acid
CID 106702780
(2R)-2-amino-3-[(2R)-oxolan-2-yl]propanoic acid;hydrochloride
CID 155943705
[(2S)-1,4-oxazepan-2-yl]methanol
CID 55299577
(2S)-2-amino-3-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 86331139
2-amino-3-(aziridin-2-yl)propanoic acid
CID 76553046
(2S)-2-amino-5-(oxolan-2-yl)pentanoic acid
CID 106702722
2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid
CID 106491179
(2R)-2-amino-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid
CID 106702778
2-amino-3-pyrrolidin-2-ylpropanoic acid
CID 67340597
(2R)-2-(propan-2-yloxymethyl)-1,4-oxazepane
CID 176863330
bis(morpholin-2-ylmethyl) (Z)-but-2-enedioate
CID 66662905
N,N-diethyl-2-morpholin-2-ylacetamide
CID 66435692

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,4-oxazepan-2-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1,4-oxazepan-2-yl)propanoic acid (CID 106491180) is 2-amino-3-(1,4-oxazepan-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1,4-oxazepan-2-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1,4-oxazepan-2-yl)propanoic acid is NC(CC1CNCCCO1)C(=O)O.
What is the InChIKey of 2-amino-3-(1,4-oxazepan-2-yl)propanoic acid?
The InChIKey is XHONZKROVYHROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3/c9-7(8(11)12)4-6-5-10-2-1-3-13-6/h6-7,10H,1-5,9H2,(H,11,12).
What are the key properties of 2-amino-3-(1,4-oxazepan-2-yl)propanoic acid?
2-amino-3-(1,4-oxazepan-2-yl)propanoic acid has a molecular weight of 188.23 g/mol, XLogP of -0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,4-oxazepan-2-yl)propanoic acid is sourced from PubChem (CID 106491180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).