methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate

C21H34N2O4 — CID 140744545

IUPACmethyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
SMILESCCN(c1ccc([C@H](COC(C)C)CC(=O)OC)cc1N)C1CCOCC1
InChIInChI=1S/C21H34N2O4/c1-5-23(18-8-10-26-11-9-18)20-7-6-16(12-19(20)22)17(13-21(24)25-4)14-27-15(2)3/h6-7,12,15,17-18H,5,8-11,13-14,22H2,1-4H3/t17-/m0/s1
InChIKeyTUTQGXKELAGDSF-KRWDZBQOSA-N
MW378.51 g/mol
LogP3.35
Rot. Bonds9

About methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate

methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate (PubChem CID 140744545) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
PubChem CID140744545
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Namemethyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
SMILESCCN(c1ccc([C@H](COC(C)C)CC(=O)OC)cc1N)C1CCOCC1
InChIInChI=1S/C21H34N2O4/c1-5-23(18-8-10-26-11-9-18)20-7-6-16(12-19(20)22)17(13-21(24)25-4)14-27-15(2)3/h6-7,12,15,17-18H,5,8-11,13-14,22H2,1-4H3/t17-/m0/s1
InChIKeyTUTQGXKELAGDSF-KRWDZBQOSA-N
XLogP3.35
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587355
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
CID 122587029
methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate
CID 122586086
(3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid
CID 122587345
methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate
CID 122586517
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
CID 122587033
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586029
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
CID 146552830

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate?
The IUPAC name of methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate (CID 140744545) is methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate.
What is the SMILES notation for methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate?
The canonical SMILES for methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate is CCN(c1ccc([C@H](COC(C)C)CC(=O)OC)cc1N)C1CCOCC1.
What is the InChIKey of methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate?
The InChIKey is TUTQGXKELAGDSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-5-23(18-8-10-26-11-9-18)20-7-6-16(12-19(20)22)17(13-21(24)25-4)14-27-15(2)3/h6-7,12,15,17-18H,5,8-11,13-14,22H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate?
methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate has a molecular weight of 378.51 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate is sourced from PubChem (CID 140744545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).