methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate

C19H19Cl2FN2O3 — CID 9377192

IUPACmethyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN[C@@H](C)c2cc(F)c(Cl)cc2Cl)c1
InChIInChI=1S/C19H19Cl2FN2O3/c1-10-4-5-12(19(26)27-3)6-17(10)24-18(25)9-23-11(2)13-7-16(22)15(21)8-14(13)20/h4-8,11,23H,9H2,1-3H3,(H,24,25)/t11-/m0/s1
InChIKeySOSCDPQTGIUKEZ-NSHDSACASA-N
MW413.28 g/mol
LogP4.52
Rot. Bonds6

About methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate (PubChem CID 9377192) has the molecular formula C19H19Cl2FN2O3 and a molecular weight of 413.28 g/mol. Its IUPAC name is methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
PubChem CID9377192
Molecular FormulaC19H19Cl2FN2O3
Molecular Weight413.28 g/mol
Exact Mass412.08
IUPAC Namemethyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN[C@@H](C)c2cc(F)c(Cl)cc2Cl)c1
InChIInChI=1S/C19H19Cl2FN2O3/c1-10-4-5-12(19(26)27-3)6-17(10)24-18(25)9-23-11(2)13-7-16(22)15(21)8-14(13)20/h4-8,11,23H,9H2,1-3H3,(H,24,25)/t11-/m0/s1
InChIKeySOSCDPQTGIUKEZ-NSHDSACASA-N
XLogP4.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate 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 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9334588
methyl 3-[[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9375605
2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methoxyphenyl)acetamide
CID 9377633
2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9377837
N-(2-cyanophenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377512
N-(4-acetamidophenyl)-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377778
methyl 4-chloro-3-[[2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]acetyl]amino]benzoate
CID 40919288
methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
methyl 3-[[2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 8919600
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium
CID 9253655
2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8639848
N-(3-acetylphenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377442

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate (CID 9377192) is methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN[C@@H](C)c2cc(F)c(Cl)cc2Cl)c1.
What is the InChIKey of methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate?
The InChIKey is SOSCDPQTGIUKEZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H19Cl2FN2O3/c1-10-4-5-12(19(26)27-3)6-17(10)24-18(25)9-23-11(2)13-7-16(22)15(21)8-14(13)20/h4-8,11,23H,9H2,1-3H3,(H,24,25)/t11-/m0/s1.
What are the key properties of methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate has a molecular weight of 413.28 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 9377192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).