3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

C27H33N5O5S — CID 144867326

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCCN(N)c1ccc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ncccc4S3(=O)=O)c2)c(C)c1N
InChIInChI=1S/C27H33N5O5S/c1-4-32(29)23-10-9-21(18(3)26(23)28)22(15-25(33)34)19-8-7-17(2)20(14-19)16-31-12-13-37-27-24(38(31,35)36)6-5-11-30-27/h5-11,14,22H,4,12-13,15-16,28-29H2,1-3H3,(H,33,34)
InChIKeyMGYYETPACHSVBB-UHFFFAOYSA-N
MW539.66 g/mol
LogP3.17
Rot. Bonds8

About 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 144867326) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
PubChem CID144867326
Molecular FormulaC27H33N5O5S
Molecular Weight539.66 g/mol
Exact Mass539.22
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCCN(N)c1ccc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ncccc4S3(=O)=O)c2)c(C)c1N
InChIInChI=1S/C27H33N5O5S/c1-4-32(29)23-10-9-21(18(3)26(23)28)22(15-25(33)34)19-8-7-17(2)20(14-19)16-31-12-13-37-27-24(38(31,35)36)6-5-11-30-27/h5-11,14,22H,4,12-13,15-16,28-29H2,1-3H3,(H,33,34)
InChIKeyMGYYETPACHSVBB-UHFFFAOYSA-N
XLogP3.17
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 53.17
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'}

Analyze 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid with MolForge

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Related Compounds

US10144731, Example 69
CID 118170503
US10947252, Example 174
CID 146372346
US10947252, Example 252
CID 146372487
US10947252, Example 150
CID 146372734
US10947252, Example 176
CID 146399289
US10947252, Example 69
CID 146399481
US10947252, Example 428
CID 146399651
US10947252, Example 645
CID 146399810
US10947252, Example 647
CID 146399814
US10947252, Example 67
CID 146399918
US10947252, Example 175
CID 146399937
US10947252, Example 650
CID 153453770

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (CID 144867326) is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is CCN(N)c1ccc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ncccc4S3(=O)=O)c2)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The InChIKey is MGYYETPACHSVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-4-32(29)23-10-9-21(18(3)26(23)28)22(15-25(33)34)19-8-7-17(2)20(14-19)16-31-12-13-37-27-24(38(31,35)36)6-5-11-30-27/h5-11,14,22H,4,12-13,15-16,28-29H2,1-3H3,(H,33,34).
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 539.66 g/mol, XLogP of 3.17, 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(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 144867326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).