3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

C30H36FN3O3S — CID 166852389

IUPAC3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCCNc1ccc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(F)cc4S3=O)c2)c(C)c1N
InChIInChI=1S/C30H36FN3O3S/c1-5-33-27-11-10-25(20(4)30(27)32)26(15-29(35)36)21-7-6-19(3)23(13-21)17-34-16-18(2)12-22-8-9-24(31)14-28(22)38(34)37/h6-11,13-14,18,26,33H,5,12,15-17,32H2,1-4H3,(H,35,36)/t18-,26?,38?/m0/s1
InChIKeyZQYVEDYMSLMBLD-IVDQTTAZSA-N
MW537.70 g/mol
LogP5.78
Rot. Bonds8

About 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (PubChem CID 166852389) has the molecular formula C30H36FN3O3S and a molecular weight of 537.70 g/mol. Its IUPAC name is 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
PubChem CID166852389
Molecular FormulaC30H36FN3O3S
Molecular Weight537.70 g/mol
Exact Mass537.25
IUPAC Name3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCCNc1ccc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(F)cc4S3=O)c2)c(C)c1N
InChIInChI=1S/C30H36FN3O3S/c1-5-33-27-11-10-25(20(4)30(27)32)26(15-29(35)36)21-7-6-19(3)23(13-21)17-34-16-18(2)12-22-8-9-24(31)14-28(22)38(34)37/h6-11,13-14,18,26,33H,5,12,15-17,32H2,1-4H3,(H,35,36)/t18-,26?,38?/m0/s1
InChIKeyZQYVEDYMSLMBLD-IVDQTTAZSA-N
XLogP5.78
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (CID 166852389) is 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is CCNc1ccc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(F)cc4S3=O)c2)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The InChIKey is ZQYVEDYMSLMBLD-IVDQTTAZSA-N. The full InChI is InChI=1S/C30H36FN3O3S/c1-5-33-27-11-10-25(20(4)30(27)32)26(15-29(35)36)21-7-6-19(3)23(13-21)17-34-16-18(2)12-22-8-9-24(31)14-28(22)38(34)37/h6-11,13-14,18,26,33H,5,12,15-17,32H2,1-4H3,(H,35,36)/t18-,26?,38?/m0/s1.
What are the key properties of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 537.70 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 166852389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).