2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid

C23H30N2O4S — CID 163603939

IUPAC2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid
SMILESCCCCC1CS(=O)c2cc(CNCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C23H30N2O4S/c1-3-4-10-18-15-30(28)21-11-17(13-24-14-22(26)27)20(29-2)12-19(21)23(25-18)16-8-6-5-7-9-16/h5-9,11-12,18,23-25H,3-4,10,13-15H2,1-2H3,(H,26,27)/t18?,23-,30?/m1/s1
InChIKeyHADDQQKBYCKLAP-UYCVXUAFSA-N
MW430.57 g/mol
LogP3.23
Rot. Bonds9

About 2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid

2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid (PubChem CID 163603939) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid
PubChem CID163603939
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid
SMILESCCCCC1CS(=O)c2cc(CNCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C23H30N2O4S/c1-3-4-10-18-15-30(28)21-11-17(13-24-14-22(26)27)20(29-2)12-19(21)23(25-18)16-8-6-5-7-9-16/h5-9,11-12,18,23-25H,3-4,10,13-15H2,1-2H3,(H,26,27)/t18?,23-,30?/m1/s1
InChIKeyHADDQQKBYCKLAP-UYCVXUAFSA-N
XLogP3.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid
CID 121381068
(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol
CID 153180317
4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid
CID 67465956
2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
(1R,3R)-3-ethyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101228516
[2-[[(3R,5S)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]acetyl] 2,2,2-trifluoroacetate
CID 89396191
2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]ethanesulfonic acid
CID 87410640
(3R,5R)-3-butyl-3-ethyl-8-methoxy-N,N-dimethyl-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-7-amine
CID 121381075
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid;ethane;methanol
CID 170597186
2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid
CID 43465736
6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 123462493

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid?
The IUPAC name of 2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid (CID 163603939) is 2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid is CCCCC1CS(=O)c2cc(CNCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of 2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid?
The InChIKey is HADDQQKBYCKLAP-UYCVXUAFSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-3-4-10-18-15-30(28)21-11-17(13-24-14-22(26)27)20(29-2)12-19(21)23(25-18)16-8-6-5-7-9-16/h5-9,11-12,18,23-25H,3-4,10,13-15H2,1-2H3,(H,26,27)/t18?,23-,30?/m1/s1.
What are the key properties of 2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid?
2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid has a molecular weight of 430.57 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-3-butyl-7-methoxy-1-oxo-5-phenyl-2,3,4,5-tetrahydro-1λ4,4-benzothiazepin-8-yl]methylamino]acetic acid is sourced from PubChem (CID 163603939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).