2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid

C19H20N2O3S — CID 13375148

IUPAC2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)NC1CSc2ccccc2NC1=O
InChIInChI=1S/C19H20N2O3S/c22-18-16(12-25-17-9-5-4-8-14(17)21-18)20-15(19(23)24)11-10-13-6-2-1-3-7-13/h1-9,15-16,20H,10-12H2,(H,21,22)(H,23,24)
InChIKeyPYTVLVINZRHECX-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.78
Rot. Bonds6

About 2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid

2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid (PubChem CID 13375148) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid
PubChem CID13375148
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)NC1CSc2ccccc2NC1=O
InChIInChI=1S/C19H20N2O3S/c22-18-16(12-25-17-9-5-4-8-14(17)21-18)20-15(19(23)24)11-10-13-6-2-1-3-7-13/h1-9,15-16,20H,10-12H2,(H,21,22)(H,23,24)
InChIKeyPYTVLVINZRHECX-UHFFFAOYSA-N
XLogP2.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid
CID 70506110
(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid
CID 13375127
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
ethyl (2S)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-phenylbutanoate
CID 11772976
5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557093
2-[3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 67935682
tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 11185493
N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid
CID 146779363
(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10910414
(2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
CID 67868603
3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide
CID 22855147
3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrobromide
CID 13375145

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid (CID 13375148) is 2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid is O=C(O)C(CCc1ccccc1)NC1CSc2ccccc2NC1=O.
What is the InChIKey of 2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid?
The InChIKey is PYTVLVINZRHECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-18-16(12-25-17-9-5-4-8-14(17)21-18)20-15(19(23)24)11-10-13-6-2-1-3-7-13/h1-9,15-16,20H,10-12H2,(H,21,22)(H,23,24).
What are the key properties of 2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid?
2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid has a molecular weight of 356.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 13375148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).