ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate

C22H36N2O2 — CID 126727432

IUPACethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
SMILESCCOC(=O)C[C@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1
InChIInChI=1S/C22H36N2O2/c1-5-26-22(25)13-17(4)18-11-12-21(20(23)14-18)24(15-16(2)3)19-9-7-6-8-10-19/h11-12,14,16-17,19H,5-10,13,15,23H2,1-4H3/t17-/m0/s1
InChIKeyKGUFCRLUTFUSAY-KRWDZBQOSA-N
MW360.54 g/mol
LogP5.12
Rot. Bonds8

About ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate

ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate (PubChem CID 126727432) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
PubChem CID126727432
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Nameethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
SMILESCCOC(=O)C[C@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1
InChIInChI=1S/C22H36N2O2/c1-5-26-22(25)13-17(4)18-11-12-21(20(23)14-18)24(15-16(2)3)19-9-7-6-8-10-19/h11-12,14,16-17,19H,5-10,13,15,23H2,1-4H3/t17-/m0/s1
InChIKeyKGUFCRLUTFUSAY-KRWDZBQOSA-N
XLogP5.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate
CID 142383706
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153231
methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
CID 135172196
methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
CID 146552830
sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide
CID 157131708
(3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153174
N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide
CID 135171855
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
ethyl 2-[3-amino-4-[cyclohexyl(propan-2-yl)amino]phenoxy]acetate
CID 166450745
[3-amino-4-[cyclohexyl(3-methylbutyl)amino]phenyl] 2-methylpentanoate
CID 174887097

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate?
The IUPAC name of ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate (CID 126727432) is ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate?
The canonical SMILES for ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate is CCOC(=O)C[C@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1.
What is the InChIKey of ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate?
The InChIKey is KGUFCRLUTFUSAY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-5-26-22(25)13-17(4)18-11-12-21(20(23)14-18)24(15-16(2)3)19-9-7-6-8-10-19/h11-12,14,16-17,19H,5-10,13,15,23H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate?
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate has a molecular weight of 360.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate is sourced from PubChem (CID 126727432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).