ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate

C21H35N3O2 — CID 142383706

IUPACethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate
SMILESCCOC(=O)C[C@@H](C)c1cnc(N(CC(C)C)C2CCCCC2)c(N)c1
InChIInChI=1S/C21H35N3O2/c1-5-26-20(25)11-16(4)17-12-19(22)21(23-13-17)24(14-15(2)3)18-9-7-6-8-10-18/h12-13,15-16,18H,5-11,14,22H2,1-4H3/t16-/m1/s1
InChIKeyPTQLVCBXQUJYJV-MRXNPFEDSA-N
MW361.53 g/mol
LogP4.52
Rot. Bonds8

About ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate

ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate (PubChem CID 142383706) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate
PubChem CID142383706
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Nameethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate
SMILESCCOC(=O)C[C@@H](C)c1cnc(N(CC(C)C)C2CCCCC2)c(N)c1
InChIInChI=1S/C21H35N3O2/c1-5-26-20(25)11-16(4)17-12-19(22)21(23-13-17)24(14-15(2)3)18-9-7-6-8-10-18/h12-13,15-16,18H,5-11,14,22H2,1-4H3/t16-/m1/s1
InChIKeyPTQLVCBXQUJYJV-MRXNPFEDSA-N
XLogP4.52
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate?
The IUPAC name of ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate (CID 142383706) is ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate.
What is the SMILES notation for ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate?
The canonical SMILES for ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate is CCOC(=O)C[C@@H](C)c1cnc(N(CC(C)C)C2CCCCC2)c(N)c1.
What is the InChIKey of ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate?
The InChIKey is PTQLVCBXQUJYJV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-5-26-20(25)11-16(4)17-12-19(22)21(23-13-17)24(14-15(2)3)18-9-7-6-8-10-18/h12-13,15-16,18H,5-11,14,22H2,1-4H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate?
ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate has a molecular weight of 361.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[5-amino-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoate is sourced from PubChem (CID 142383706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).