(2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid

C13H15FN2O3 — CID 122049252

IUPAC(2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](Nc1nc2c(F)cccc2o1)C(=O)O
InChIInChI=1S/C13H15FN2O3/c1-7(2)6-9(12(17)18)15-13-16-11-8(14)4-3-5-10(11)19-13/h3-5,7,9H,6H2,1-2H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyJYBLRCBPVSKVIF-SECBINFHSA-N
MW266.27 g/mol
LogP2.88
Rot. Bonds5

About (2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid

(2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid (PubChem CID 122049252) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is (2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid
PubChem CID122049252
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name(2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](Nc1nc2c(F)cccc2o1)C(=O)O
InChIInChI=1S/C13H15FN2O3/c1-7(2)6-9(12(17)18)15-13-16-11-8(14)4-3-5-10(11)19-13/h3-5,7,9H,6H2,1-2H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyJYBLRCBPVSKVIF-SECBINFHSA-N
XLogP2.88
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid
CID 83837550
(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
4-fluoro-2-propan-2-yl-1,3-benzoxazole
CID 59589274
(2S)-2-[(5-fluoro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 120964579
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 81361459
(2S)-4-methyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]pentanoic acid
CID 122050104
(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid
CID 119363439
(2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122050140
(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
(2R)-2-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 124682644
4-fluoro-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine
CID 100690013

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid (CID 122049252) is (2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid is CC(C)C[C@@H](Nc1nc2c(F)cccc2o1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid?
The InChIKey is JYBLRCBPVSKVIF-SECBINFHSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-7(2)6-9(12(17)18)15-13-16-11-8(14)4-3-5-10(11)19-13/h3-5,7,9H,6H2,1-2H3,(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid?
(2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid has a molecular weight of 266.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluoro-1,3-benzoxazol-2-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122049252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).