(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid

C11H19NO5 — CID 66746681

IUPAC(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
SMILESCOC(=O)N[C@H](C(=O)O)C1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C11H19NO5/c1-6-4-8(5-7(2)17-6)9(10(13)14)12-11(15)16-3/h6-9H,4-5H2,1-3H3,(H,12,15)(H,13,14)/t6-,7-,9+/m1/s1
InChIKeyLQWDQTWSVKTRDK-BHNWBGBOSA-N
MW245.27 g/mol
LogP1.00
Rot. Bonds3

About (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid

(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid (PubChem CID 66746681) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
PubChem CID66746681
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
SMILESCOC(=O)N[C@H](C(=O)O)C1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C11H19NO5/c1-6-4-8(5-7(2)17-6)9(10(13)14)12-11(15)16-3/h6-9H,4-5H2,1-3H3,(H,12,15)(H,13,14)/t6-,7-,9+/m1/s1
InChIKeyLQWDQTWSVKTRDK-BHNWBGBOSA-N
XLogP1.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid?
The IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid (CID 66746681) is (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid?
The canonical SMILES for (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid is COC(=O)N[C@H](C(=O)O)C1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid?
The InChIKey is LQWDQTWSVKTRDK-BHNWBGBOSA-N. The full InChI is InChI=1S/C11H19NO5/c1-6-4-8(5-7(2)17-6)9(10(13)14)12-11(15)16-3/h6-9H,4-5H2,1-3H3,(H,12,15)(H,13,14)/t6-,7-,9+/m1/s1.
What are the key properties of (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid?
(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid has a molecular weight of 245.27 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid is sourced from PubChem (CID 66746681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).