2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

C16H20N2O5S — CID 2756038

IUPAC2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C16H20N2O5S/c1-16(2,3)23-15(22)17-10-9-24-12-7-5-4-6-11(12)18(14(10)21)8-13(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,22)(H,19,20)/t10-/m0/s1
InChIKeyBNDWQYMZOLVICH-JTQLQIEISA-N
MW352.41 g/mol
LogP2.10
Rot. Bonds3

About 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (PubChem CID 2756038) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
PubChem CID2756038
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C16H20N2O5S/c1-16(2,3)23-15(22)17-10-9-24-12-7-5-4-6-11(12)18(14(10)21)8-13(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,22)(H,19,20)/t10-/m0/s1
InChIKeyBNDWQYMZOLVICH-JTQLQIEISA-N
XLogP2.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 76575997
tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 68661172
3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride
CID 158595380
ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate
CID 70213211
2-[(3S)-8-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 70213207
(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]hexanoic acid
CID 70416380
tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate
CID 46742696
tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 59362116
(3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylic acid
CID 134608902
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 66619284
tert-butyl N-[(3R)-5-benzyl-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 169274493

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (CID 2756038) is 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is CC(C)(C)OC(=O)N[C@H]1CSc2ccccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The InChIKey is BNDWQYMZOLVICH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-16(2,3)23-15(22)17-10-9-24-12-7-5-4-6-11(12)18(14(10)21)8-13(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,22)(H,19,20)/t10-/m0/s1.
What are the key properties of 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid has a molecular weight of 352.41 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is sourced from PubChem (CID 2756038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).