ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C21H29N3O3 — CID 155178960

IUPACethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccc(C)c(CO)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C21H29N3O3/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-25)17-8-9-19(24(4)23)21(22)14(17)3/h6-10,18,25H,5,11-12,22-23H2,1-4H3/t18-/m1/s1
InChIKeyUNWZHBAUHJYTBC-GOSISDBHSA-N
MW371.48 g/mol
LogP2.77
Rot. Bonds7

About ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 155178960) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID155178960
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nameethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccc(C)c(CO)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C21H29N3O3/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-25)17-8-9-19(24(4)23)21(22)14(17)3/h6-10,18,25H,5,11-12,22-23H2,1-4H3/t18-/m1/s1
InChIKeyUNWZHBAUHJYTBC-GOSISDBHSA-N
XLogP2.77
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.77
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 ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 155178960) is ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCOC(=O)C[C@H](c1ccc(C)c(CO)c1)c1ccc(N(C)N)c(N)c1C.
What is the InChIKey of ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is UNWZHBAUHJYTBC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-25)17-8-9-19(24(4)23)21(22)14(17)3/h6-10,18,25H,5,11-12,22-23H2,1-4H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 371.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 155178960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).