(2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid

C10H14N2O3 — CID 70512600

IUPAC(2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid
SMILESC[C@@H](Nc1nc2c(o1)CCCC2)C(=O)O
InChIInChI=1S/C10H14N2O3/c1-6(9(13)14)11-10-12-7-4-2-3-5-8(7)15-10/h6H,2-5H2,1H3,(H,11,12)(H,13,14)/t6-/m1/s1
InChIKeySPMYDYIDFKYCID-ZCFIWIBFSA-N
MW210.23 g/mol
LogP1.44
Rot. Bonds3

About (2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid

(2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid (PubChem CID 70512600) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is (2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid
PubChem CID70512600
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name(2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid
SMILESC[C@@H](Nc1nc2c(o1)CCCC2)C(=O)O
InChIInChI=1S/C10H14N2O3/c1-6(9(13)14)11-10-12-7-4-2-3-5-8(7)15-10/h6H,2-5H2,1H3,(H,11,12)(H,13,14)/t6-/m1/s1
InChIKeySPMYDYIDFKYCID-ZCFIWIBFSA-N
XLogP1.44
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid?
The IUPAC name of (2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid (CID 70512600) is (2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid?
The canonical SMILES for (2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid is C[C@@H](Nc1nc2c(o1)CCCC2)C(=O)O.
What is the InChIKey of (2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid?
The InChIKey is SPMYDYIDFKYCID-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-6(9(13)14)11-10-12-7-4-2-3-5-8(7)15-10/h6H,2-5H2,1H3,(H,11,12)(H,13,14)/t6-/m1/s1.
What are the key properties of (2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid?
(2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid has a molecular weight of 210.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylamino)propanoic acid is sourced from PubChem (CID 70512600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).