(2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid

C17H16F2N2O4 — CID 167914522

IUPAC(2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1noc2c1CC(F)(F)CC2
InChIInChI=1S/C17H16F2N2O4/c18-17(19)7-6-13-11(9-17)14(21-25-13)15(22)20-12(16(23)24)8-10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,20,22)(H,23,24)/t12-/m0/s1
InChIKeyHOFLZKCYFHFDMR-LBPRGKRZSA-N
MW350.32 g/mol
LogP2.22
Rot. Bonds5

About (2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 167914522) has the molecular formula C17H16F2N2O4 and a molecular weight of 350.32 g/mol. Its IUPAC name is (2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID167914522
Molecular FormulaC17H16F2N2O4
Molecular Weight350.32 g/mol
Exact Mass350.11
IUPAC Name(2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1noc2c1CC(F)(F)CC2
InChIInChI=1S/C17H16F2N2O4/c18-17(19)7-6-13-11(9-17)14(21-25-13)15(22)20-12(16(23)24)8-10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,20,22)(H,23,24)/t12-/m0/s1
InChIKeyHOFLZKCYFHFDMR-LBPRGKRZSA-N
XLogP2.22
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-phenyl-2-[(3-propan-2-yl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 119366892
3-phenyl-2-(pyridazine-4-carbonylamino)propanoic acid
CID 115909603
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
bis(2-benzamido-3-phenylpropanoic acid);bis(platinum(4+));bis(2-pyridin-2-ylpyridine);nonahydrate
CID 51041539
(2S)-2-[(3-aminopyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 104741915
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
2-(1,3-oxazole-5-carbonylamino)-3-phenylpropanoic acid
CID 132649521
(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250
(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292248
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512144

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid (CID 167914522) is (2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1noc2c1CC(F)(F)CC2.
What is the InChIKey of (2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is HOFLZKCYFHFDMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16F2N2O4/c18-17(19)7-6-13-11(9-17)14(21-25-13)15(22)20-12(16(23)24)8-10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,20,22)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 350.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 167914522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).