N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

C17H28N4O4 — CID 166115783

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
SMILESC=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC2)C1
InChIInChI=1S/C17H28N4O4/c1-5-13(22)21-10-17(25-11-21)6-8-20(9-7-17)16(24)19(4)14(12(2)3)15(18)23/h5,12,14H,1,6-11H2,2-4H3,(H2,18,23)/t14-/m0/s1
InChIKeyNAPMUWSBPWMFDB-AWEZNQCLSA-N
MW352.44 g/mol
LogP0.38
Rot. Bonds4

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 166115783) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID166115783
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
SMILESC=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC2)C1
InChIInChI=1S/C17H28N4O4/c1-5-13(22)21-10-17(25-11-21)6-8-20(9-7-17)16(24)19(4)14(12(2)3)15(18)23/h5,12,14H,1,6-11H2,2-4H3,(H2,18,23)/t14-/m0/s1
InChIKeyNAPMUWSBPWMFDB-AWEZNQCLSA-N
XLogP0.38
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 50.38
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 N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (CID 166115783) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is C=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC2)C1.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is NAPMUWSBPWMFDB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-5-13(22)21-10-17(25-11-21)6-8-20(9-7-17)16(24)19(4)14(12(2)3)15(18)23/h5,12,14H,1,6-11H2,2-4H3,(H2,18,23)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 166115783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).