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

C16H26N4O4 — CID 171517024

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide
SMILESC=CC(=O)N1CCOC2(C1)CN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C2
InChIInChI=1S/C16H26N4O4/c1-5-12(21)19-6-7-24-16(8-19)9-20(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
InChIKeyVJFBREQFYGKIGS-ZDUSSCGKSA-N
MW338.41 g/mol
LogP-0.35
Rot. Bonds4

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

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 171517024) 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-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide
PubChem CID171517024
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide
SMILESC=CC(=O)N1CCOC2(C1)CN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C2
InChIInChI=1S/C16H26N4O4/c1-5-12(21)19-6-7-24-16(8-19)9-20(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
InChIKeyVJFBREQFYGKIGS-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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Related Compounds

(3R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide
CID 166115754
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 166115784
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide
CID 167202122
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-8-oxa-2,5-diazaspiro[3.5]nonane-5-carboxamide
CID 167202288
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
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 167202305
(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methoxymethyl)-N-methyl-4-prop-2-enoylpiperazine-1-carboxamide
CID 169183392
N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxamide
CID 170774916
N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide
CID 166115640

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide (CID 171517024) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide is C=CC(=O)N1CCOC2(C1)CN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C2.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide?
The InChIKey is VJFBREQFYGKIGS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-5-12(21)19-6-7-24-16(8-19)9-20(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-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-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-8-prop-2-enoyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 171517024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).