(4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

C18H30N4O4 — CID 167202306

IUPAC(4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-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)[C@@H]1C
InChIInChI=1S/C18H30N4O4/c1-6-14(23)22-11-26-18(13(22)4)7-9-21(10-8-18)17(25)20(5)15(12(2)3)16(19)24/h6,12-13,15H,1,7-11H2,2-5H3,(H2,19,24)/t13-,15-/m0/s1
InChIKeyCUOZMQMFRKAGHQ-ZFWWWQNUSA-N
MW366.46 g/mol
LogP0.77
Rot. Bonds4

About (4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

(4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 167202306) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID167202306
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC Name(4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-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)[C@@H]1C
InChIInChI=1S/C18H30N4O4/c1-6-14(23)22-11-26-18(13(22)4)7-9-21(10-8-18)17(25)20(5)15(12(2)3)16(19)24/h6,12-13,15H,1,7-11H2,2-5H3,(H2,19,24)/t13-,15-/m0/s1
InChIKeyCUOZMQMFRKAGHQ-ZFWWWQNUSA-N
XLogP0.77
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 50.77
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 (4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of (4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (CID 167202306) is (4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for (4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for (4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-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)[C@@H]1C.
What is the InChIKey of (4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is CUOZMQMFRKAGHQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H30N4O4/c1-6-14(23)22-11-26-18(13(22)4)7-9-21(10-8-18)17(25)20(5)15(12(2)3)16(19)24/h6,12-13,15H,1,7-11H2,2-5H3,(H2,19,24)/t13-,15-/m0/s1.
What are the key properties of (4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
(4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 167202306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).