(2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid

C18H16N2O5 — CID 97263051

IUPAC(2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)O
InChIInChI=1S/C18H16N2O5/c1-10(21)15(18(23)24)19-17(22)12-7-8-14-13(9-12)16(25-20-14)11-5-3-2-4-6-11/h2-10,15,21H,1H3,(H,19,22)(H,23,24)/t10-,15+/m1/s1
InChIKeyPLUVXXGNYHRYRK-BMIGLBTASA-N
MW340.34 g/mol
LogP2.06
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid

(2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid (PubChem CID 97263051) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid
PubChem CID97263051
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)O
InChIInChI=1S/C18H16N2O5/c1-10(21)15(18(23)24)19-17(22)12-7-8-14-13(9-12)16(25-20-14)11-5-3-2-4-6-11/h2-10,15,21H,1H3,(H,19,22)(H,23,24)/t10-,15+/m1/s1
InChIKeyPLUVXXGNYHRYRK-BMIGLBTASA-N
XLogP2.06
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 51087247
N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 17478939
3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide
CID 60555246
N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
methyl 3-phenyl-3-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]propanoate
CID 24516885
3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
CID 18110112
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9476685
N-cyclopropyl-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9210227
methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate
CID 9427242
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 51205503
N-(3-methylphenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465233

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid (CID 97263051) is (2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid?
The InChIKey is PLUVXXGNYHRYRK-BMIGLBTASA-N. The full InChI is InChI=1S/C18H16N2O5/c1-10(21)15(18(23)24)19-17(22)12-7-8-14-13(9-12)16(25-20-14)11-5-3-2-4-6-11/h2-10,15,21H,1H3,(H,19,22)(H,23,24)/t10-,15+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid has a molecular weight of 340.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 97263051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).