(2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid

C9H15NO5 — CID 129392106

IUPAC(2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid
SMILESCOC(=O)N[C@H](C(=O)O)[C@@H]1CCCCO1
InChIInChI=1S/C9H15NO5/c1-14-9(13)10-7(8(11)12)6-4-2-3-5-15-6/h6-7H,2-5H2,1H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1
InChIKeyWKVOHIORHLIYNK-BQBZGAKWSA-N
MW217.22 g/mol
LogP0.36
Rot. Bonds3

About (2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid

(2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid (PubChem CID 129392106) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid
PubChem CID129392106
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid
SMILESCOC(=O)N[C@H](C(=O)O)[C@@H]1CCCCO1
InChIInChI=1S/C9H15NO5/c1-14-9(13)10-7(8(11)12)6-4-2-3-5-15-6/h6-7H,2-5H2,1H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1
InChIKeyWKVOHIORHLIYNK-BQBZGAKWSA-N
XLogP0.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid?
The IUPAC name of (2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid (CID 129392106) is (2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid is COC(=O)N[C@H](C(=O)O)[C@@H]1CCCCO1.
What is the InChIKey of (2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid?
The InChIKey is WKVOHIORHLIYNK-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H15NO5/c1-14-9(13)10-7(8(11)12)6-4-2-3-5-15-6/h6-7H,2-5H2,1H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid?
(2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid has a molecular weight of 217.22 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid is sourced from PubChem (CID 129392106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).