methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate

C15H25N3O3 — CID 95152916

IUPACmethyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate
SMILESCCN(CC(=O)NC1(C#N)CCCC1)C[C@H](C)C(=O)OC
InChIInChI=1S/C15H25N3O3/c1-4-18(9-12(2)14(20)21-3)10-13(19)17-15(11-16)7-5-6-8-15/h12H,4-10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyFUFRFWIPAPFIEE-LBPRGKRZSA-N
MW295.38 g/mol
LogP1.07
Rot. Bonds7

About methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate

methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate (PubChem CID 95152916) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate
PubChem CID95152916
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Namemethyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate
SMILESCCN(CC(=O)NC1(C#N)CCCC1)C[C@H](C)C(=O)OC
InChIInChI=1S/C15H25N3O3/c1-4-18(9-12(2)14(20)21-3)10-13(19)17-15(11-16)7-5-6-8-15/h12H,4-10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyFUFRFWIPAPFIEE-LBPRGKRZSA-N
XLogP1.07
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate (CID 95152916) is methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate is CCN(CC(=O)NC1(C#N)CCCC1)C[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate?
The InChIKey is FUFRFWIPAPFIEE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-18(9-12(2)14(20)21-3)10-13(19)17-15(11-16)7-5-6-8-15/h12H,4-10H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate?
methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate has a molecular weight of 295.38 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate is sourced from PubChem (CID 95152916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).