5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid

C18H18N2O4 — CID 175774251

IUPAC5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)c(OC[C@@H](N)Cc3ccccc3)ccc2o1
InChIInChI=1S/C18H18N2O4/c1-11-20-17-15(24-11)8-7-14(16(17)18(21)22)23-10-13(19)9-12-5-3-2-4-6-12/h2-8,13H,9-10,19H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyHUKPYHSZERAAQQ-ZDUSSCGKSA-N
MW326.35 g/mol
LogP2.78
Rot. Bonds6

About 5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid

5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid (PubChem CID 175774251) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid
PubChem CID175774251
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)c(OC[C@@H](N)Cc3ccccc3)ccc2o1
InChIInChI=1S/C18H18N2O4/c1-11-20-17-15(24-11)8-7-14(16(17)18(21)22)23-10-13(19)9-12-5-3-2-4-6-12/h2-8,13H,9-10,19H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyHUKPYHSZERAAQQ-ZDUSSCGKSA-N
XLogP2.78
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate
CID 175481355
7-(2-amino-3-phenylpropoxy)quinoline-8-carboxylic acid
CID 174205346
6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid
CID 174203993
6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride
CID 174173111
3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid
CID 174173041
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate
CID 165124818
acetic acid;[(2R)-2-amino-3-phenylpropyl] carbamate
CID 172866706
(2-amino-3-phenylpropoxy)carbonylazanium
CID 152772339
benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 175481446
methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate
CID 175481650
(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride
CID 174173069
methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride
CID 175481649

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid (CID 175774251) is 5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid is Cc1nc2c(C(=O)O)c(OC[C@@H](N)Cc3ccccc3)ccc2o1.
What is the InChIKey of 5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is HUKPYHSZERAAQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11-20-17-15(24-11)8-7-14(16(17)18(21)22)23-10-13(19)9-12-5-3-2-4-6-12/h2-8,13H,9-10,19H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid?
5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 175774251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).