3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid

C28H30F3N3O4S — CID 144867482

IUPAC3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCNc1ccc(C(CC(=O)O)c2ccc(C(F)(F)F)c(CN3C[C@@H](C)Oc4ccccc4S3=O)c2)c(C)c1N
InChIInChI=1S/C28H30F3N3O4S/c1-16-14-34(39(37)25-7-5-4-6-24(25)38-16)15-19-12-18(8-10-22(19)28(29,30)31)21(13-26(35)36)20-9-11-23(33-3)27(32)17(20)2/h4-12,16,21,33H,13-15,32H2,1-3H3,(H,35,36)/t16-,21?,39?/m1/s1
InChIKeyAQONCNSZFZIDQX-HPWSKTRVSA-N
MW561.63 g/mol
LogP5.55
Rot. Bonds7

About 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 144867482) has the molecular formula C28H30F3N3O4S and a molecular weight of 561.63 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID144867482
Molecular FormulaC28H30F3N3O4S
Molecular Weight561.63 g/mol
Exact Mass561.19
IUPAC Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCNc1ccc(C(CC(=O)O)c2ccc(C(F)(F)F)c(CN3C[C@@H](C)Oc4ccccc4S3=O)c2)c(C)c1N
InChIInChI=1S/C28H30F3N3O4S/c1-16-14-34(39(37)25-7-5-4-6-24(25)38-16)15-19-12-18(8-10-22(19)28(29,30)31)21(13-26(35)36)20-9-11-23(33-3)27(32)17(20)2/h4-12,16,21,33H,13-15,32H2,1-3H3,(H,35,36)/t16-,21?,39?/m1/s1
InChIKeyAQONCNSZFZIDQX-HPWSKTRVSA-N
XLogP5.55
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid (CID 144867482) is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid is CNc1ccc(C(CC(=O)O)c2ccc(C(F)(F)F)c(CN3C[C@@H](C)Oc4ccccc4S3=O)c2)c(C)c1N.
What is the InChIKey of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is AQONCNSZFZIDQX-HPWSKTRVSA-N. The full InChI is InChI=1S/C28H30F3N3O4S/c1-16-14-34(39(37)25-7-5-4-6-24(25)38-16)15-19-12-18(8-10-22(19)28(29,30)31)21(13-26(35)36)20-9-11-23(33-3)27(32)17(20)2/h4-12,16,21,33H,13-15,32H2,1-3H3,(H,35,36)/t16-,21?,39?/m1/s1.
What are the key properties of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 561.63 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 144867482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).