(3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid

C27H25ClN2O5 — CID 146182984

IUPAC(3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
SMILESCc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)CN2C(=O)C(C)Oc3ccc(Cl)cc32)c1
InChIInChI=1S/C27H25ClN2O5/c1-16-6-3-4-9-21(16)18-7-5-8-19(12-18)22(14-26(32)33)29-25(31)15-30-23-13-20(28)10-11-24(23)35-17(2)27(30)34/h3-13,17,22H,14-15H2,1-2H3,(H,29,31)(H,32,33)/t17?,22-/m0/s1
InChIKeyYWZLSOAXZROIQI-UGNFMNBCSA-N
MW492.96 g/mol
LogP4.76
Rot. Bonds7

About (3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid

(3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid (PubChem CID 146182984) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is (3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
PubChem CID146182984
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name(3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
SMILESCc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)CN2C(=O)C(C)Oc3ccc(Cl)cc32)c1
InChIInChI=1S/C27H25ClN2O5/c1-16-6-3-4-9-21(16)18-7-5-8-19(12-18)22(14-26(32)33)29-25(31)15-30-23-13-20(28)10-11-24(23)35-17(2)27(30)34/h3-13,17,22H,14-15H2,1-2H3,(H,29,31)(H,32,33)/t17?,22-/m0/s1
InChIKeyYWZLSOAXZROIQI-UGNFMNBCSA-N
XLogP4.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid (CID 146182984) is (3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid is Cc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)CN2C(=O)C(C)Oc3ccc(Cl)cc32)c1.
What is the InChIKey of (3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid?
The InChIKey is YWZLSOAXZROIQI-UGNFMNBCSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-16-6-3-4-9-21(16)18-7-5-8-19(12-18)22(14-26(32)33)29-25(31)15-30-23-13-20(28)10-11-24(23)35-17(2)27(30)34/h3-13,17,22H,14-15H2,1-2H3,(H,29,31)(H,32,33)/t17?,22-/m0/s1.
What are the key properties of (3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid?
(3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid has a molecular weight of 492.96 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 146182984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).