4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid

C29H27ClF2N2O7S — CID 126662275

IUPAC4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CNC(=O)CCC(=O)O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)ccc1F
InChIInChI=1S/C29H27ClF2N2O7S/c1-17(29-21(30)4-3-5-23(29)32)12-18-6-9-25-24(13-18)34(16-19(41-25)15-33-27(35)10-11-28(36)37)42(38,39)20-7-8-22(31)26(14-20)40-2/h3-9,12-14,19H,10-11,15-16H2,1-2H3,(H,33,35)(H,36,37)/b17-12+/t19-/m0/s1
InChIKeyGQUCCGQQRIGUOY-WPNIOXTASA-N
MW621.06 g/mol
LogP5.12
Rot. Bonds10

About 4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid

4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid (PubChem CID 126662275) has the molecular formula C29H27ClF2N2O7S and a molecular weight of 621.06 g/mol. Its IUPAC name is 4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid
PubChem CID126662275
Molecular FormulaC29H27ClF2N2O7S
Molecular Weight621.06 g/mol
Exact Mass620.12
IUPAC Name4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CNC(=O)CCC(=O)O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)ccc1F
InChIInChI=1S/C29H27ClF2N2O7S/c1-17(29-21(30)4-3-5-23(29)32)12-18-6-9-25-24(13-18)34(16-19(41-25)15-33-27(35)10-11-28(36)37)42(38,39)20-7-8-22(31)26(14-20)40-2/h3-9,12-14,19H,10-11,15-16H2,1-2H3,(H,33,35)(H,36,37)/b17-12+/t19-/m0/s1
InChIKeyGQUCCGQQRIGUOY-WPNIOXTASA-N
XLogP5.12
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.06
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid (CID 126662275) is 4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid is COc1cc(S(=O)(=O)N2C[C@H](CNC(=O)CCC(=O)O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)ccc1F.
What is the InChIKey of 4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is GQUCCGQQRIGUOY-WPNIOXTASA-N. The full InChI is InChI=1S/C29H27ClF2N2O7S/c1-17(29-21(30)4-3-5-23(29)32)12-18-6-9-25-24(13-18)34(16-19(41-25)15-33-27(35)10-11-28(36)37)42(38,39)20-7-8-22(31)26(14-20)40-2/h3-9,12-14,19H,10-11,15-16H2,1-2H3,(H,33,35)(H,36,37)/b17-12+/t19-/m0/s1.
What are the key properties of 4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid?
4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 621.06 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 126662275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).