(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid

C19H25N3O6S — CID 70387030

IUPAC(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid
SMILESO=C(O)CN1C(=O)C(N[C@H](COC2CCNCC2)C(=O)O)CSc2ccccc21
InChIInChI=1S/C19H25N3O6S/c23-17(24)9-22-15-3-1-2-4-16(15)29-11-14(18(22)25)21-13(19(26)27)10-28-12-5-7-20-8-6-12/h1-4,12-14,20-21H,5-11H2,(H,23,24)(H,26,27)/t13-,14?/m1/s1
InChIKeyMQSPWPKOMKSOLY-KWCCSABGSA-N
MW423.49 g/mol
LogP0.39
Rot. Bonds8

About (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid

(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid (PubChem CID 70387030) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid
PubChem CID70387030
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid
SMILESO=C(O)CN1C(=O)C(N[C@H](COC2CCNCC2)C(=O)O)CSc2ccccc21
InChIInChI=1S/C19H25N3O6S/c23-17(24)9-22-15-3-1-2-4-16(15)29-11-14(18(22)25)21-13(19(26)27)10-28-12-5-7-20-8-6-12/h1-4,12-14,20-21H,5-11H2,(H,23,24)(H,26,27)/t13-,14?/m1/s1
InChIKeyMQSPWPKOMKSOLY-KWCCSABGSA-N
XLogP0.39
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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
(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid
CID 70456314
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-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
CID 70430411
2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
CID 67935766
2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
CID 70416260
2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 70492475
2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 66619284
2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 70456996
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
(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
ethyl (2S)-2-[[(3R)-5-(2-methoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate
CID 13375113

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid?
The IUPAC name of (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid (CID 70387030) is (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid.
What is the SMILES notation for (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid?
The canonical SMILES for (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid is O=C(O)CN1C(=O)C(N[C@H](COC2CCNCC2)C(=O)O)CSc2ccccc21.
What is the InChIKey of (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid?
The InChIKey is MQSPWPKOMKSOLY-KWCCSABGSA-N. The full InChI is InChI=1S/C19H25N3O6S/c23-17(24)9-22-15-3-1-2-4-16(15)29-11-14(18(22)25)21-13(19(26)27)10-28-12-5-7-20-8-6-12/h1-4,12-14,20-21H,5-11H2,(H,23,24)(H,26,27)/t13-,14?/m1/s1.
What are the key properties of (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid?
(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid has a molecular weight of 423.49 g/mol, XLogP of 0.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-piperidin-4-yloxypropanoic acid is sourced from PubChem (CID 70387030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).