methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate

C19H36N4O3 — CID 166115859

IUPACmethyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate
SMILESCCCN1CCNCC12CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2
InChIInChI=1S/C19H36N4O3/c1-6-10-23-13-9-20-14-19(23)7-11-22(12-8-19)18(25)21(4)16(15(2)3)17(24)26-5/h15-16,20H,6-14H2,1-5H3/t16-/m0/s1
InChIKeyCGZVLRLKDCWNLH-INIZCTEOSA-N
MW368.52 g/mol
LogP1.39
Rot. Bonds5

About methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate

methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate (PubChem CID 166115859) has the molecular formula C19H36N4O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate
PubChem CID166115859
Molecular FormulaC19H36N4O3
Molecular Weight368.52 g/mol
Exact Mass368.28
IUPAC Namemethyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate
SMILESCCCN1CCNCC12CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2
InChIInChI=1S/C19H36N4O3/c1-6-10-23-13-9-20-14-19(23)7-11-22(12-8-19)18(25)21(4)16(15(2)3)17(24)26-5/h15-16,20H,6-14H2,1-5H3/t16-/m0/s1
InChIKeyCGZVLRLKDCWNLH-INIZCTEOSA-N
XLogP1.39
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate (CID 166115859) is methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate is CCCN1CCNCC12CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2.
What is the InChIKey of methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate?
The InChIKey is CGZVLRLKDCWNLH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H36N4O3/c1-6-10-23-13-9-20-14-19(23)7-11-22(12-8-19)18(25)21(4)16(15(2)3)17(24)26-5/h15-16,20H,6-14H2,1-5H3/t16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate?
methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate has a molecular weight of 368.52 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoate is sourced from PubChem (CID 166115859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).