N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide

C16H26N4O4 — CID 167202296

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC12COC2
InChIInChI=1S/C16H26N4O4/c1-5-12(21)20-7-6-19(8-16(20)9-24-10-16)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
InChIKeyNHBKPAPDMDUNKU-ZDUSSCGKSA-N
MW338.41 g/mol
LogP-0.35
Rot. Bonds4

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide (PubChem CID 167202296) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide
PubChem CID167202296
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC12COC2
InChIInChI=1S/C16H26N4O4/c1-5-12(21)20-7-6-19(8-16(20)9-24-10-16)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
InChIKeyNHBKPAPDMDUNKU-ZDUSSCGKSA-N
XLogP-0.35
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-0.35
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-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide (CID 167202296) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide is C=CC(=O)N1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC12COC2.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide?
The InChIKey is NHBKPAPDMDUNKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-5-12(21)20-7-6-19(8-16(20)9-24-10-16)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-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide has a molecular weight of 338.41 g/mol, XLogP of -0.35, 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-5-prop-2-enoyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxamide is sourced from PubChem (CID 167202296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).