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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Related Compounds

ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
CID 142376286
ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
CID 163639673
6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate
CID 154680526
ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 146372225
ethyl 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 146372434
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 155178737
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
CID 154680493
ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142408110
ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 155178977
(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
CID 154680510
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-ethyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 135138777
methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate
CID 140750354

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).