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

C19H20N2O3S — CID 70506110

IUPAC(2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid
SMILESO=C1CC(N[C@@H](CCc2ccccc2)C(=O)O)Sc2ccccc2N1
InChIInChI=1S/C19H20N2O3S/c22-17-12-18(25-16-9-5-4-8-14(16)20-17)21-15(19(23)24)11-10-13-6-2-1-3-7-13/h1-9,15,18,21H,10-12H2,(H,20,22)(H,23,24)/t15-,18?/m0/s1
InChIKeyJKEGCXUODJUCRB-BUSXIPJBSA-N
MW356.45 g/mol
LogP3.12
Rot. Bonds6

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

(2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid (PubChem CID 70506110) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid
PubChem CID70506110
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid
SMILESO=C1CC(N[C@@H](CCc2ccccc2)C(=O)O)Sc2ccccc2N1
InChIInChI=1S/C19H20N2O3S/c22-17-12-18(25-16-9-5-4-8-14(16)20-17)21-15(19(23)24)11-10-13-6-2-1-3-7-13/h1-9,15,18,21H,10-12H2,(H,20,22)(H,23,24)/t15-,18?/m0/s1
InChIKeyJKEGCXUODJUCRB-BUSXIPJBSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid
CID 13375148
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
(2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 738643
4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide
CID 139763443
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid
CID 13375127
(2R)-2-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]butanoic acid
CID 124683658
(2S)-2-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]butanoic acid
CID 124684330
(2S)-2-[(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]hexanoic acid
CID 120615414
2-methyl-4-phenylbutanoic acid
CID 66896591
(2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid
CID 10381271
(2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide
CID 68916350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid (CID 70506110) is (2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid is O=C1CC(N[C@@H](CCc2ccccc2)C(=O)O)Sc2ccccc2N1.
What is the InChIKey of (2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid?
The InChIKey is JKEGCXUODJUCRB-BUSXIPJBSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-17-12-18(25-16-9-5-4-8-14(16)20-17)21-15(19(23)24)11-10-13-6-2-1-3-7-13/h1-9,15,18,21H,10-12H2,(H,20,22)(H,23,24)/t15-,18?/m0/s1.
What are the key properties of (2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid?
(2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid has a molecular weight of 356.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 70506110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).