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

C28H31F3N4O4S — CID 144867583

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc(C(F)(F)F)c(CN3C[C@@H](C)Oc4ccccc4S3=O)c2)ccc(N(C)N)c1N
InChIInChI=1S/C28H31F3N4O4S/c1-16-14-35(40(38)25-7-5-4-6-24(25)39-16)15-19-12-18(8-10-22(19)28(29,30)31)21(13-26(36)37)20-9-11-23(34(3)33)27(32)17(20)2/h4-12,16,21H,13-15,32-33H2,1-3H3,(H,36,37)/t16-,21?,40?/m1/s1
InChIKeyLRXNFBGIKOKCEG-OMJHKYSKSA-N
MW576.64 g/mol
LogP4.82
Rot. Bonds7

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-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-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 144867583) has the molecular formula C28H31F3N4O4S and a molecular weight of 576.64 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-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-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID144867583
Molecular FormulaC28H31F3N4O4S
Molecular Weight576.64 g/mol
Exact Mass576.20
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc(C(F)(F)F)c(CN3C[C@@H](C)Oc4ccccc4S3=O)c2)ccc(N(C)N)c1N
InChIInChI=1S/C28H31F3N4O4S/c1-16-14-35(40(38)25-7-5-4-6-24(25)39-16)15-19-12-18(8-10-22(19)28(29,30)31)21(13-26(36)37)20-9-11-23(34(3)33)27(32)17(20)2/h4-12,16,21H,13-15,32-33H2,1-3H3,(H,36,37)/t16-,21?,40?/m1/s1
InChIKeyLRXNFBGIKOKCEG-OMJHKYSKSA-N
XLogP4.82
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-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-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid (CID 144867583) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-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-4-[amino(methyl)amino]-2-methylphenyl]-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-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]propanoic acid is Cc1c(C(CC(=O)O)c2ccc(C(F)(F)F)c(CN3C[C@@H](C)Oc4ccccc4S3=O)c2)ccc(N(C)N)c1N.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-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 LRXNFBGIKOKCEG-OMJHKYSKSA-N. The full InChI is InChI=1S/C28H31F3N4O4S/c1-16-14-35(40(38)25-7-5-4-6-24(25)39-16)15-19-12-18(8-10-22(19)28(29,30)31)21(13-26(36)37)20-9-11-23(34(3)33)27(32)17(20)2/h4-12,16,21H,13-15,32-33H2,1-3H3,(H,36,37)/t16-,21?,40?/m1/s1.
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-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-4-[amino(methyl)amino]-2-methylphenyl]-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 576.64 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-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 144867583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).