methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate

C19H20ClN3O4 — CID 91300984

IUPACmethyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1NC(=O)CNC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C19H20ClN3O4/c1-27-18(25)9-6-12-4-2-3-5-16(12)23-17(24)11-22-19(26)14-10-13(21)7-8-15(14)20/h2-5,7-8,10H,6,9,11,21H2,1H3,(H,22,26)(H,23,24)
InChIKeyZDJWAZXWRXJQBM-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.40
Rot. Bonds7

About methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate

methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate (PubChem CID 91300984) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate
PubChem CID91300984
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Namemethyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1NC(=O)CNC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C19H20ClN3O4/c1-27-18(25)9-6-12-4-2-3-5-16(12)23-17(24)11-22-19(26)14-10-13(21)7-8-15(14)20/h2-5,7-8,10H,6,9,11,21H2,1H3,(H,22,26)(H,23,24)
InChIKeyZDJWAZXWRXJQBM-UHFFFAOYSA-N
XLogP2.40
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate with MolForge

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Related Compounds

5-amino-2-chloro-N-[2-oxo-2-(1,2,2-trifluoroethylamino)ethyl]benzamide
CID 175576668
2-[(5-amino-2-chlorobenzoyl)amino]acetic acid
CID 50851078
N-(4-amino-2-methoxyphenyl)-3-(2-chlorophenyl)propanamide
CID 54852878
5-amino-2-chloro-N-(2-methylprop-2-enyl)benzamide
CID 114614975
methyl 2-[(5-amino-2-methylbenzoyl)amino]acetate
CID 61291717
methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007
N-[2-(2-ethylanilino)-2-oxoethyl]-2-methoxybenzamide
CID 27762194
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
5-amino-N-(2-carbamoylphenyl)-2-chlorobenzamide
CID 28723008
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078999
N-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
CID 27762316
4-chloro-N-[2-(2-ethylanilino)-2-oxoethyl]-3-methylsulfonylbenzamide
CID 26678437

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate (CID 91300984) is methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate is COC(=O)CCc1ccccc1NC(=O)CNC(=O)c1cc(N)ccc1Cl.
What is the InChIKey of methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate?
The InChIKey is ZDJWAZXWRXJQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-27-18(25)9-6-12-4-2-3-5-16(12)23-17(24)11-22-19(26)14-10-13(21)7-8-15(14)20/h2-5,7-8,10H,6,9,11,21H2,1H3,(H,22,26)(H,23,24).
What are the key properties of methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate?
methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate has a molecular weight of 389.84 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[2-[(5-amino-2-chlorobenzoyl)amino]acetyl]amino]phenyl]propanoate is sourced from PubChem (CID 91300984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).