methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate

C18H17Cl2NO4 — CID 59932404

IUPACmethyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C18H17Cl2NO4/c1-10-13(19)9-12(16(22)15(10)20)17(23)21-14(18(24)25-2)8-11-6-4-3-5-7-11/h3-7,9,14,22H,8H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyKYXGKGYJOJUVLF-AWEZNQCLSA-N
MW382.24 g/mol
LogP3.52
Rot. Bonds5

About methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate (PubChem CID 59932404) has the molecular formula C18H17Cl2NO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
PubChem CID59932404
Molecular FormulaC18H17Cl2NO4
Molecular Weight382.24 g/mol
Exact Mass381.05
IUPAC Namemethyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C18H17Cl2NO4/c1-10-13(19)9-12(16(22)15(10)20)17(23)21-14(18(24)25-2)8-11-6-4-3-5-7-11/h3-7,9,14,22H,8H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyKYXGKGYJOJUVLF-AWEZNQCLSA-N
XLogP3.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate 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)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003
methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647163
2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 22094782
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094813
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094880
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate (CID 59932404) is methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(C)c(Cl)c1O.
What is the InChIKey of methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate?
The InChIKey is KYXGKGYJOJUVLF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17Cl2NO4/c1-10-13(19)9-12(16(22)15(10)20)17(23)21-14(18(24)25-2)8-11-6-4-3-5-7-11/h3-7,9,14,22H,8H2,1-2H3,(H,21,23)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate has a molecular weight of 382.24 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 59932404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).