3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane

C29H38N4O6S — CID 144867370

IUPAC3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane
SMILESCC.COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)cc(N)c1N(C)N
InChIInChI=1S/C27H32N4O6S.C2H6/c1-17-8-9-18(21(15-26(32)33)19-13-22(28)27(30(2)29)24(14-19)36-3)12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35;1-2/h4-9,12-14,21H,10-11,15-16,28-29H2,1-3H3,(H,32,33);1-2H3
InChIKeyGMOKOSWXUKIOFW-UHFFFAOYSA-N
MW570.71 g/mol
LogP4.11
Rot. Bonds8

About 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane

3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane (PubChem CID 144867370) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane
PubChem CID144867370
Molecular FormulaC29H38N4O6S
Molecular Weight570.71 g/mol
Exact Mass570.25
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane
SMILESCC.COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)cc(N)c1N(C)N
InChIInChI=1S/C27H32N4O6S.C2H6/c1-17-8-9-18(21(15-26(32)33)19-13-22(28)27(30(2)29)24(14-19)36-3)12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35;1-2/h4-9,12-14,21H,10-11,15-16,28-29H2,1-3H3,(H,32,33);1-2H3
InChIKeyGMOKOSWXUKIOFW-UHFFFAOYSA-N
XLogP4.11
TPSA148.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane (CID 144867370) is 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane is CC.COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)cc(N)c1N(C)N.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane?
The InChIKey is GMOKOSWXUKIOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S.C2H6/c1-17-8-9-18(21(15-26(32)33)19-13-22(28)27(30(2)29)24(14-19)36-3)12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35;1-2/h4-9,12-14,21H,10-11,15-16,28-29H2,1-3H3,(H,32,33);1-2H3.
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane?
3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane has a molecular weight of 570.71 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid;ethane is sourced from PubChem (CID 144867370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).