ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate

C21H28ClN3O2 — CID 155179131

IUPACethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(C)c(CCl)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C21H28ClN3O2/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-22)17-8-9-19(25(4)24)21(23)14(17)3/h6-10,18H,5,11-12,23-24H2,1-4H3/t18-/m0/s1
InChIKeyXYMNYNQURBDKEM-SFHVURJKSA-N
MW389.93 g/mol
LogP4.02
Rot. Bonds7

About ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate

ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate (PubChem CID 155179131) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
PubChem CID155179131
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Nameethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(C)c(CCl)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C21H28ClN3O2/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-22)17-8-9-19(25(4)24)21(23)14(17)3/h6-10,18H,5,11-12,23-24H2,1-4H3/t18-/m0/s1
InChIKeyXYMNYNQURBDKEM-SFHVURJKSA-N
XLogP4.02
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 145208416
Ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 146412945
Ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 155178977
3-[3-Amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 155179032
Ethyl 4-chloro-4-[4-cyclohexyl-3-(dimethylamino)phenyl]butanoate
CID 21526177
Ethyl 3-chloro-4-[4-cyclohexyl-3-(dimethylamino)phenyl]butanoate
CID 21526685
Ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate
CID 123482486
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135136804
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate
CID 135138771
Methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate
CID 135138829
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135138865
(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid
CID 135138866

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
The IUPAC name of ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate (CID 155179131) is ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate is CCOC(=O)C[C@@H](c1ccc(C)c(CCl)c1)c1ccc(N(C)N)c(N)c1C.
What is the InChIKey of ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
The InChIKey is XYMNYNQURBDKEM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-22)17-8-9-19(25(4)24)21(23)14(17)3/h6-10,18H,5,11-12,23-24H2,1-4H3/t18-/m0/s1.
What are the key properties of ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate?
ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate has a molecular weight of 389.93 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 155179131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).