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

C28H34N4O5S — CID 135141644

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

3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 135141644) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 135141644
• Molecular Formula: C28H34N4O5S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.22
• IUPAC Name: 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
• SMILES: COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3=O)c2)cc(N)c1N(C)N
• InChI: InChI=1S/C28H34N4O5S/c1-17-9-10-19(22(14-27(33)34)20-12-23(29)28(31(3)30)25(13-20)36-4)11-21(17)16-32-15-18(2)37-24-7-5-6-8-26(24)38(32)35/h5-13,18,22H,14-16,29-30H2,1-4H3,(H,33,34)/t18-,22?,38?/m1/s1
• InChIKey: VCJCGDIVYBKQJC-JPECVWCQSA-N
• XLogP: 3.81
• TPSA: 131.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (CID 135141644) is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3=O)c2)cc(N)c1N(C)N.

What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

The InChIKey is VCJCGDIVYBKQJC-JPECVWCQSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-17-9-10-19(22(14-27(33)34)20-12-23(29)28(31(3)30)25(13-20)36-4)11-21(17)16-32-15-18(2)37-24-7-5-6-8-26(24)38(32)35/h5-13,18,22H,14-16,29-30H2,1-4H3,(H,33,34)/t18-,22?,38?/m1/s1.

What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 538.67 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 135141644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).