(2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid

C12H13FN2O3 — CID 122050836

IUPAC(2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](Nc1nc2cc(F)ccc2o1)C(=O)O
InChIInChI=1S/C12H13FN2O3/c1-6(2)10(11(16)17)15-12-14-8-5-7(13)3-4-9(8)18-12/h3-6,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyWNJXFPYDGJRLAK-SNVBAGLBSA-N
MW252.24 g/mol
LogP2.49
Rot. Bonds4

About (2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid

(2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid (PubChem CID 122050836) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is (2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid
PubChem CID122050836
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name(2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](Nc1nc2cc(F)ccc2o1)C(=O)O
InChIInChI=1S/C12H13FN2O3/c1-6(2)10(11(16)17)15-12-14-8-5-7(13)3-4-9(8)18-12/h3-6,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyWNJXFPYDGJRLAK-SNVBAGLBSA-N
XLogP2.49
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(7-fluoroquinolin-2-yl)amino]-3-methylbutanoic acid
CID 122050819
2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-2-methylpropanoic acid
CID 83842670
5-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-1,3-benzoxazol-2-amine
CID 133314156
2-bromo-1-[2-(ethylamino)-1,3-benzoxazol-5-yl]propan-1-one
CID 15750389
(2R)-2-[(5,6-dichloro-1,3-benzoxazol-2-yl)amino]propanoic acid
CID 70513213
2-(propan-2-ylamino)-1,3-benzoxazol-5-ol
CID 89172308
1-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 64793422
2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid
CID 82167709
methyl 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-3-methylbutanoate
CID 79892913
2-[(5-amino-1,3-benzoxazol-2-yl)amino]propanamide
CID 79885752
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-fluoro-1,3-benzoxazol-2-amine
CID 133477464
trans-(1S,2S)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]cyclobutan-1-ol
CID 164633039

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid (CID 122050836) is (2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid is CC(C)[C@@H](Nc1nc2cc(F)ccc2o1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is WNJXFPYDGJRLAK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-6(2)10(11(16)17)15-12-14-8-5-7(13)3-4-9(8)18-12/h3-6,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid?
(2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 252.24 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 122050836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).