2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid

C18H19NO4 — CID 68904814

IUPAC2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid
SMILESCc1ccc2c(c1)N(C(c1ccccc1)C(O)C(=O)O)CCO2
InChIInChI=1S/C18H19NO4/c1-12-7-8-15-14(11-12)19(9-10-23-15)16(17(20)18(21)22)13-5-3-2-4-6-13/h2-8,11,16-17,20H,9-10H2,1H3,(H,21,22)
InChIKeyNUEBOIQUKYTQRI-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.38
Rot. Bonds4

About 2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid

2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid (PubChem CID 68904814) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid
PubChem CID68904814
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid
SMILESCc1ccc2c(c1)N(C(c1ccccc1)C(O)C(=O)O)CCO2
InChIInChI=1S/C18H19NO4/c1-12-7-8-15-14(11-12)19(9-10-23-15)16(17(20)18(21)22)13-5-3-2-4-6-13/h2-8,11,16-17,20H,9-10H2,1H3,(H,21,22)
InChIKeyNUEBOIQUKYTQRI-UHFFFAOYSA-N
XLogP2.38
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11493135
N,N,6-trimethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639196
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 90795245
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 82025451
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methylphenoxy)ethanone
CID 110714286
6-methyl-4-(2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639263
N-(2-methoxyphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521365
(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-3-ylmethanone
CID 110639185
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 118225622

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid (CID 68904814) is 2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid is Cc1ccc2c(c1)N(C(c1ccccc1)C(O)C(=O)O)CCO2.
What is the InChIKey of 2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid?
The InChIKey is NUEBOIQUKYTQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12-7-8-15-14(11-12)19(9-10-23-15)16(17(20)18(21)22)13-5-3-2-4-6-13/h2-8,11,16-17,20H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid?
2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 68904814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).