4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane

C20H21Cl2NO5 — CID 143677069

IUPAC4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
SMILESCC.COC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H15Cl2NO5.C2H6/c1-26-18(25)14(9-10-5-7-11(8-6-10)17(23)24)21-16(22)15-12(19)3-2-4-13(15)20;1-2/h2-8,14H,9H2,1H3,(H,21,22)(H,23,24);1-2H3/t14-;/m0./s1
InChIKeyYUSSMIWYASZNBX-UQKRIMTDSA-N
MW426.30 g/mol
LogP4.23
Rot. Bonds6

About 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane

4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane (PubChem CID 143677069) has the molecular formula C20H21Cl2NO5 and a molecular weight of 426.30 g/mol. Its IUPAC name is 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane.

Molecular Properties

Compound Name4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
PubChem CID143677069
Molecular FormulaC20H21Cl2NO5
Molecular Weight426.30 g/mol
Exact Mass425.08
IUPAC Name4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
SMILESCC.COC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H15Cl2NO5.C2H6/c1-26-18(25)14(9-10-5-7-11(8-6-10)17(23)24)21-16(22)15-12(19)3-2-4-13(15)20;1-2/h2-8,14H,9H2,1H3,(H,21,22)(H,23,24);1-2H3/t14-;/m0./s1
InChIKeyYUSSMIWYASZNBX-UQKRIMTDSA-N
XLogP4.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane 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

methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 158749788
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 143466974
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-aminophenyl)propanoate
CID 175234743
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932
methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 142343966
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 76599481

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane?
The IUPAC name of 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane (CID 143677069) is 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane.
What is the SMILES notation for 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane?
The canonical SMILES for 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane is CC.COC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane?
The InChIKey is YUSSMIWYASZNBX-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H15Cl2NO5.C2H6/c1-26-18(25)14(9-10-5-7-11(8-6-10)17(23)24)21-16(22)15-12(19)3-2-4-13(15)20;1-2/h2-8,14H,9H2,1H3,(H,21,22)(H,23,24);1-2H3/t14-;/m0./s1.
What are the key properties of 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane?
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane has a molecular weight of 426.30 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane is sourced from PubChem (CID 143677069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).