2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid

C17H17NO2S — CID 610898

IUPAC2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid
SMILESCC(NC1c2ccccc2CSc2ccccc21)C(=O)O
InChIInChI=1S/C17H17NO2S/c1-11(17(19)20)18-16-13-7-3-2-6-12(13)10-21-15-9-5-4-8-14(15)16/h2-9,11,16,18H,10H2,1H3,(H,19,20)
InChIKeyUTTNNMKDQVGZAU-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.44
Rot. Bonds3

About 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid

2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid (PubChem CID 610898) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid
PubChem CID610898
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid
SMILESCC(NC1c2ccccc2CSc2ccccc21)C(=O)O
InChIInChI=1S/C17H17NO2S/c1-11(17(19)20)18-16-13-7-3-2-6-12(13)10-21-15-9-5-4-8-14(15)16/h2-9,11,16,18H,10H2,1H3,(H,19,20)
InChIKeyUTTNNMKDQVGZAU-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Glycine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-
CID 3088223
Acetamide, 2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)amino)-
CID 3088225
(4R)-2-(2-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 54255525
Propanamide, 2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)amino)-
CID 3088226
Acetamide, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-2-(dimethylamino)-, monohydrochloride
CID 3088227
Glycine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester, hydrochloride
CID 3088241
L-Alanine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester, hydrochloride
CID 5748990
L-Alanine, N-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)-
CID 5748992
1,2-Ethanediamine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, (Z)-2-butenedioate (1:2)
CID 6450703
N-trityl-(s)-methionine
CID 13943659
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide
CID 3088228
(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 57970577

Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid?
The IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid (CID 610898) is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid.
What is the SMILES notation for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid?
The canonical SMILES for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid is CC(NC1c2ccccc2CSc2ccccc21)C(=O)O.
What is the InChIKey of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid?
The InChIKey is UTTNNMKDQVGZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-11(17(19)20)18-16-13-7-3-2-6-12(13)10-21-15-9-5-4-8-14(15)16/h2-9,11,16,18H,10H2,1H3,(H,19,20).
What are the key properties of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid?
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid has a molecular weight of 299.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid is sourced from PubChem (CID 610898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).