(2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid

C17H27N3O5 — CID 166115811

IUPAC(2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid
SMILESC=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)CC2)C1
InChIInChI=1S/C17H27N3O5/c1-5-13(21)20-10-17(25-11-20)6-8-19(9-7-17)16(24)18(4)14(12(2)3)15(22)23/h5,12,14H,1,6-11H2,2-4H3,(H,22,23)/t14-/m0/s1
InChIKeyPEQHFVIEGFJOJM-AWEZNQCLSA-N
MW353.42 g/mol
LogP0.98
Rot. Bonds4

About (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid

(2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid (PubChem CID 166115811) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid
PubChem CID166115811
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Name(2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid
SMILESC=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)CC2)C1
InChIInChI=1S/C17H27N3O5/c1-5-13(21)20-10-17(25-11-20)6-8-19(9-7-17)16(24)18(4)14(12(2)3)15(22)23/h5,12,14H,1,6-11H2,2-4H3,(H,22,23)/t14-/m0/s1
InChIKeyPEQHFVIEGFJOJM-AWEZNQCLSA-N
XLogP0.98
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid (CID 166115811) is (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid is C=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)CC2)C1.
What is the InChIKey of (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid?
The InChIKey is PEQHFVIEGFJOJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-5-13(21)20-10-17(25-11-20)6-8-19(9-7-17)16(24)18(4)14(12(2)3)15(22)23/h5,12,14H,1,6-11H2,2-4H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid has a molecular weight of 353.42 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid is sourced from PubChem (CID 166115811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).