(3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

C27H27ClN4O5S — CID 118170762

IUPAC(3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN1C[C@@H](C)Oc2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C27H27ClN4O5S/c1-16-4-5-18(22(13-27(33)34)19-6-8-24-23(11-19)29-30-31(24)3)10-20(16)15-32-14-17(2)37-25-9-7-21(28)12-26(25)38(32,35)36/h4-12,17,22H,13-15H2,1-3H3,(H,33,34)/t17-,22-/m1/s1
InChIKeyJSKSTRUXUJHPPP-VGOFRKELSA-N
MW555.06 g/mol
LogP4.51
Rot. Bonds6

About (3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

(3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 118170762) has the molecular formula C27H27ClN4O5S and a molecular weight of 555.06 g/mol. Its IUPAC name is (3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID118170762
Molecular FormulaC27H27ClN4O5S
Molecular Weight555.06 g/mol
Exact Mass554.14
IUPAC Name(3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN1C[C@@H](C)Oc2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C27H27ClN4O5S/c1-16-4-5-18(22(13-27(33)34)19-6-8-24-23(11-19)29-30-31(24)3)10-20(16)15-32-14-17(2)37-25-9-7-21(28)12-26(25)38(32,35)36/h4-12,17,22H,13-15H2,1-3H3,(H,33,34)/t17-,22-/m1/s1
InChIKeyJSKSTRUXUJHPPP-VGOFRKELSA-N
XLogP4.51
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.06
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
CID 122653217
3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 118188875
3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 122653222
ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 167319788
3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 118170539
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid
CID 118170661
3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid
CID 123358102
3-[3-[[7-(3-aminopropyl)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 122653183
ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate
CID 163792789
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
CID 118170848
(3S)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 118170319
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 158575521

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 118170762) is (3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is Cc1ccc([C@@H](CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN1C[C@@H](C)Oc2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of (3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is JSKSTRUXUJHPPP-VGOFRKELSA-N. The full InChI is InChI=1S/C27H27ClN4O5S/c1-16-4-5-18(22(13-27(33)34)19-6-8-24-23(11-19)29-30-31(24)3)10-20(16)15-32-14-17(2)37-25-9-7-21(28)12-26(25)38(32,35)36/h4-12,17,22H,13-15H2,1-3H3,(H,33,34)/t17-,22-/m1/s1.
What are the key properties of (3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
(3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 555.06 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[(4R)-8-chloro-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118170762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).