methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate

C21H28ClN3O3 — CID 166852310

IUPACmethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](c1ccc(Cl)c(CO)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C21H28ClN3O3/c1-12-15(7-9-17(19(12)23)25(4)24)18(21(2,3)20(27)28-5)13-6-8-16(22)14(10-13)11-26/h6-10,18,26H,11,23-24H2,1-5H3/t18-/m0/s1
InChIKeyYLLHOIDMZQZSBE-SFHVURJKSA-N
MW405.93 g/mol
LogP3.36
Rot. Bonds6

About methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate

methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate (PubChem CID 166852310) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate
PubChem CID166852310
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Namemethyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](c1ccc(Cl)c(CO)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C21H28ClN3O3/c1-12-15(7-9-17(19(12)23)25(4)24)18(21(2,3)20(27)28-5)13-6-8-16(22)14(10-13)11-26/h6-10,18,26H,11,23-24H2,1-5H3/t18-/m0/s1
InChIKeyYLLHOIDMZQZSBE-SFHVURJKSA-N
XLogP3.36
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate (CID 166852310) is methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](c1ccc(Cl)c(CO)c1)c1ccc(N(C)N)c(N)c1C.
What is the InChIKey of methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate?
The InChIKey is YLLHOIDMZQZSBE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-12-15(7-9-17(19(12)23)25(4)24)18(21(2,3)20(27)28-5)13-6-8-16(22)14(10-13)11-26/h6-10,18,26H,11,23-24H2,1-5H3/t18-/m0/s1.
What are the key properties of methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate?
methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 405.93 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 166852310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).