3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C27H29NO6S — CID 148798814

About 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 148798814) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 148798814
• Molecular Formula: C27H29NO6S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.17
• IUPAC Name: 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(-c4cccc(OC(C)C)c4)cc32)c1
• InChI: InChI=1S/C27H29NO6S/c1-18(2)33-22-8-5-7-20(15-22)21-10-12-26-25(16-21)28(17-23(34-26)11-13-27(29)30)35(31,32)24-9-4-6-19(3)14-24/h4-10,12,14-16,18,23H,11,13,17H2,1-3H3,(H,29,30)/t23-/m0/s1
• InChIKey: ONPSFEJGJCTSQN-QHCPKHFHSA-N
• XLogP: 5.27
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 148798814) is 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(-c4cccc(OC(C)C)c4)cc32)c1.

What is the InChIKey of 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is ONPSFEJGJCTSQN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-18(2)33-22-8-5-7-20(15-22)21-10-12-26-25(16-21)28(17-23(34-26)11-13-27(29)30)35(31,32)24-9-4-6-19(3)14-24/h4-10,12,14-16,18,23H,11,13,17H2,1-3H3,(H,29,30)/t23-/m0/s1.

What are the key properties of 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 495.60 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 148798814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).