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

C18H34N4O3 — CID 174223476

IUPAC(2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid
SMILESCCCN1CCNCC12CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)CC2
InChIInChI=1S/C18H34N4O3/c1-5-9-22-12-8-19-13-18(22)6-10-21(11-7-18)17(25)20(4)15(14(2)3)16(23)24/h14-15,19H,5-13H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyJMPLJGSMPCGUPL-HNNXBMFYSA-N
MW354.50 g/mol
LogP1.30
Rot. Bonds5

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

(2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid (PubChem CID 174223476) has the molecular formula C18H34N4O3 and a molecular weight of 354.50 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid
PubChem CID174223476
Molecular FormulaC18H34N4O3
Molecular Weight354.50 g/mol
Exact Mass354.26
IUPAC Name(2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid
SMILESCCCN1CCNCC12CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)CC2
InChIInChI=1S/C18H34N4O3/c1-5-9-22-12-8-19-13-18(22)6-10-21(11-7-18)17(25)20(4)15(14(2)3)16(23)24/h14-15,19H,5-13H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyJMPLJGSMPCGUPL-HNNXBMFYSA-N
XLogP1.30
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid (CID 174223476) is (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid is CCCN1CCNCC12CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)CC2.
What is the InChIKey of (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid?
The InChIKey is JMPLJGSMPCGUPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H34N4O3/c1-5-9-22-12-8-19-13-18(22)6-10-21(11-7-18)17(25)20(4)15(14(2)3)16(23)24/h14-15,19H,5-13H2,1-4H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid has a molecular weight of 354.50 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-(1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid is sourced from PubChem (CID 174223476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).