(2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid

C18H29N3O5 — CID 166115821

IUPAC(2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid
SMILESC=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)CC2)C1
InChIInChI=1S/C18H29N3O5/c1-5-14(22)21-10-11-26-18(12-21)6-8-20(9-7-18)17(25)19(4)15(13(2)3)16(23)24/h5,13,15H,1,6-12H2,2-4H3,(H,23,24)/t15-/m0/s1
InChIKeyKJDIOZMTTDLYQD-HNNXBMFYSA-N
MW367.45 g/mol
LogP1.03
Rot. Bonds4

About (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid

(2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid (PubChem CID 166115821) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid
PubChem CID166115821
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Name(2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid
SMILESC=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)CC2)C1
InChIInChI=1S/C18H29N3O5/c1-5-14(22)21-10-11-26-18(12-21)6-8-20(9-7-18)17(25)19(4)15(13(2)3)16(23)24/h5,13,15H,1,6-12H2,2-4H3,(H,23,24)/t15-/m0/s1
InChIKeyKJDIOZMTTDLYQD-HNNXBMFYSA-N
XLogP1.03
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.03
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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Related Compounds

methyl (2S)-3-methyl-2-[methyl-[(5R)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoate
CID 166115516
methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate
CID 166115687
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-4-prop-2-enoyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
CID 166115830
N-methyl-N,4-di(propan-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 158454849
3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
CID 154959793
N-methyl-N-[(3S)-2-methyl-4-oxopentan-3-yl]morpholine-4-carboxamide
CID 178173065
N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 166144007
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide
CID 169183229
N,N-dimethyl-9-propan-2-yl-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxamide;ethane
CID 168983702
N,N-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide
CID 60949594
(E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid
CID 129496364
(E)-4-(6-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxobut-2-enoic acid
CID 121202328

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid (CID 166115821) is (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid is C=CC(=O)N1CCOC2(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-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid?
The InChIKey is KJDIOZMTTDLYQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N3O5/c1-5-14(22)21-10-11-26-18(12-21)6-8-20(9-7-18)17(25)19(4)15(13(2)3)16(23)24/h5,13,15H,1,6-12H2,2-4H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid has a molecular weight of 367.45 g/mol, XLogP of 1.03, 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-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid is sourced from PubChem (CID 166115821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).