N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide

C16H26N4O3 — CID 169183229

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide
SMILESC=CC(=O)N1CC2(CCCN2C(=O)N(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C16H26N4O3/c1-5-12(21)19-9-16(10-19)7-6-8-20(16)15(23)18(4)13(11(2)3)14(17)22/h5,11,13H,1,6-10H2,2-4H3,(H2,17,22)/t13-/m0/s1
InChIKeyDYGVBRFUYQUDNG-ZDUSSCGKSA-N
MW322.41 g/mol
LogP0.41
Rot. Bonds4

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 169183229) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide
PubChem CID169183229
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide
SMILESC=CC(=O)N1CC2(CCCN2C(=O)N(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C16H26N4O3/c1-5-12(21)19-9-16(10-19)7-6-8-20(16)15(23)18(4)13(11(2)3)14(17)22/h5,11,13H,1,6-10H2,2-4H3,(H2,17,22)/t13-/m0/s1
InChIKeyDYGVBRFUYQUDNG-ZDUSSCGKSA-N
XLogP0.41
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
(2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid
CID 166115821
1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 144855598
N,N-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide
CID 60949594
(2S)-3-methyl-2-[(5S)-1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl]butanamide
CID 167202368
1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 130426973
2-(3-hydroxy-1-prop-2-enoylpiperidin-3-yl)acetamide
CID 139015440
1-[3-[2-[(2-amino-4-methylpent-1-en-3-yl)-methylamino]ethyl]-3-[2-(ethenylamino)ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166115692
3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
CID 154959793
benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate
CID 177219790

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of 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) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide is C=CC(=O)N1CC2(CCCN2C(=O)N(C)[C@H](C(N)=O)C(C)C)C1.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is DYGVBRFUYQUDNG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-5-12(21)19-9-16(10-19)7-6-8-20(16)15(23)18(4)13(11(2)3)14(17)22/h5,11,13H,1,6-10H2,2-4H3,(H2,17,22)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,5-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 169183229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).