ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate

C21H30ClN3O3 — CID 142003127

IUPACethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate
SMILESCC.CC.COC(=O)C(N)Cc1ccc(NC(=O)c2ccc(Cl)nc2C)cc1
InChIInChI=1S/C17H18ClN3O3.2C2H6/c1-10-13(7-8-15(18)20-10)16(22)21-12-5-3-11(4-6-12)9-14(19)17(23)24-2;2*1-2/h3-8,14H,9,19H2,1-2H3,(H,21,22);2*1-2H3
InChIKeyAMONFIAUGCVBLP-UHFFFAOYSA-N
MW407.94 g/mol
LogP4.39
Rot. Bonds5

About ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate

ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate (PubChem CID 142003127) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nameethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate
PubChem CID142003127
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Nameethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate
SMILESCC.CC.COC(=O)C(N)Cc1ccc(NC(=O)c2ccc(Cl)nc2C)cc1
InChIInChI=1S/C17H18ClN3O3.2C2H6/c1-10-13(7-8-15(18)20-10)16(22)21-12-5-3-11(4-6-12)9-14(19)17(23)24-2;2*1-2/h3-8,14H,9,19H2,1-2H3,(H,21,22);2*1-2H3
InChIKeyAMONFIAUGCVBLP-UHFFFAOYSA-N
XLogP4.39
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate?
The IUPAC name of ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate (CID 142003127) is ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate.
What is the SMILES notation for ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate?
The canonical SMILES for ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate is CC.CC.COC(=O)C(N)Cc1ccc(NC(=O)c2ccc(Cl)nc2C)cc1.
What is the InChIKey of ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate?
The InChIKey is AMONFIAUGCVBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3.2C2H6/c1-10-13(7-8-15(18)20-10)16(22)21-12-5-3-11(4-6-12)9-14(19)17(23)24-2;2*1-2/h3-8,14H,9,19H2,1-2H3,(H,21,22);2*1-2H3.
What are the key properties of ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate?
ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate has a molecular weight of 407.94 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 142003127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).