2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

C23H24N2O5S2 — CID 54374170

IUPAC2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)NC1CSc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C23H24N2O5S2/c1-15(26)31-13-17(11-16-7-3-2-4-8-16)22(29)24-18-14-32-20-10-6-5-9-19(20)25(23(18)30)12-21(27)28/h2-10,17-18H,11-14H2,1H3,(H,24,29)(H,27,28)
InChIKeyUVHRCKMZTFEDNL-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.83
Rot. Bonds8

About 2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (PubChem CID 54374170) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
PubChem CID54374170
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Name2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)NC1CSc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C23H24N2O5S2/c1-15(26)31-13-17(11-16-7-3-2-4-8-16)22(29)24-18-14-32-20-10-6-5-9-19(20)25(23(18)30)12-21(27)28/h2-10,17-18H,11-14H2,1H3,(H,24,29)(H,27,28)
InChIKeyUVHRCKMZTFEDNL-UHFFFAOYSA-N
XLogP2.83
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid
CID 13375127
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
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
2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
CID 54211043
2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 66619284
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
ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride
CID 70456842
ethyl (2S)-2-[[(3R)-5-(2-methoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate
CID 13375113
2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 70512926
2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 139631503
2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54197703
(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid
CID 70456314

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (CID 54374170) is 2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is CC(=O)SCC(Cc1ccccc1)C(=O)NC1CSc2ccccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The InChIKey is UVHRCKMZTFEDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-15(26)31-13-17(11-16-7-3-2-4-8-16)22(29)24-18-14-32-20-10-6-5-9-19(20)25(23(18)30)12-21(27)28/h2-10,17-18H,11-14H2,1H3,(H,24,29)(H,27,28).
What are the key properties of 2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid has a molecular weight of 472.59 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is sourced from PubChem (CID 54374170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).