(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate

C43H40Cl4N2O8 — CID 160795093

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C2=CCOCC2)cc1)NC(=O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H21Cl2NO4.C21H19Cl2NO4/c1-28-22(27)19(25-21(26)20-17(23)3-2-4-18(20)24)13-14-5-7-15(8-6-14)16-9-11-29-12-10-16;22-16-2-1-3-17(23)19(16)20(25)24-18(21(26)27)12-13-4-6-14(7-5-13)15-8-10-28-11-9-15/h2-9,19H,10-13H2,1H3,(H,25,26);1-8,18H,9-12H2,(H,24,25)(H,26,27)/t19-;18-/m00/s1
InChIKeySCIJLDSUGBXYEX-ZXNOKPTOSA-N
MW854.61 g/mol
LogP8.53
Rot. Bonds12

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate (PubChem CID 160795093) has the molecular formula C43H40Cl4N2O8 and a molecular weight of 854.61 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate
PubChem CID160795093
Molecular FormulaC43H40Cl4N2O8
Molecular Weight854.61 g/mol
Exact Mass852.15
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C2=CCOCC2)cc1)NC(=O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H21Cl2NO4.C21H19Cl2NO4/c1-28-22(27)19(25-21(26)20-17(23)3-2-4-18(20)24)13-14-5-7-15(8-6-14)16-9-11-29-12-10-16;22-16-2-1-3-17(23)19(16)20(25)24-18(21(26)27)12-13-4-6-14(7-5-13)15-8-10-28-11-9-15/h2-9,19H,10-13H2,1H3,(H,25,26);1-8,18H,9-12H2,(H,24,25)(H,26,27)/t19-;18-/m00/s1
InChIKeySCIJLDSUGBXYEX-ZXNOKPTOSA-N
XLogP8.53
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.61
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 141178401
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 76599481
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 143466974
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate
CID 158011512
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68930389
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68806150
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate (CID 160795093) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(C2=CCOCC2)cc1)NC(=O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate?
The InChIKey is SCIJLDSUGBXYEX-ZXNOKPTOSA-N. The full InChI is InChI=1S/C22H21Cl2NO4.C21H19Cl2NO4/c1-28-22(27)19(25-21(26)20-17(23)3-2-4-18(20)24)13-14-5-7-15(8-6-14)16-9-11-29-12-10-16;22-16-2-1-3-17(23)19(16)20(25)24-18(21(26)27)12-13-4-6-14(7-5-13)15-8-10-28-11-9-15/h2-9,19H,10-13H2,1H3,(H,25,26);1-8,18H,9-12H2,(H,24,25)(H,26,27)/t19-;18-/m00/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate has a molecular weight of 854.61 g/mol, XLogP of 8.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate is sourced from PubChem (CID 160795093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).