(2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid

C9H17NO4 — CID 126599456

IUPAC(2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid
SMILESCOCN[C@H](C(=O)O)[C@H]1CCCOC1
InChIInChI=1S/C9H17NO4/c1-13-6-10-8(9(11)12)7-3-2-4-14-5-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyCAQAPGGGWZKLKO-YUMQZZPRSA-N
MW203.24 g/mol
LogP0.06
Rot. Bonds5

About (2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid

(2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid (PubChem CID 126599456) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid
PubChem CID126599456
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid
SMILESCOCN[C@H](C(=O)O)[C@H]1CCCOC1
InChIInChI=1S/C9H17NO4/c1-13-6-10-8(9(11)12)7-3-2-4-14-5-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyCAQAPGGGWZKLKO-YUMQZZPRSA-N
XLogP0.06
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770
2-(2-methylpropylamino)-2-(oxolan-3-yl)acetic acid
CID 61002881
2-[[2-(1-methoxycyclobutyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120690223
2-(2-ethoxypropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120549024
ethyl 2-(ethylamino)-2-(oxan-3-yl)acetate
CID 63740064
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548446
2-[(2-cyclopentyloxyacetyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547465
ethyl 2-(methylamino)-2-(oxan-3-yl)acetate
CID 63740066
2-(oxan-3-yl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]acetic acid
CID 120547811
2-(oxan-3-yl)butanoic acid
CID 82411862
2-(oxan-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]acetic acid
CID 120547869
2-[[2-(2,6-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid?
The IUPAC name of (2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid (CID 126599456) is (2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid?
The canonical SMILES for (2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid is COCN[C@H](C(=O)O)[C@H]1CCCOC1.
What is the InChIKey of (2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid?
The InChIKey is CAQAPGGGWZKLKO-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO4/c1-13-6-10-8(9(11)12)7-3-2-4-14-5-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid?
(2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid has a molecular weight of 203.24 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid is sourced from PubChem (CID 126599456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).