(2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid

About (2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid (PubChem CID 166115766) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name	(2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid
PubChem CID	166115766
Molecular Formula	C18H29N3O5
Molecular Weight	367.45 g/mol
Exact Mass	367.21
IUPAC Name	(2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid
SMILES	C=CC(=O)N1CC2(CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)CC2)O[C@@H]1C
InChI	InChI=1S/C18H29N3O5/c1-6-14(22)21-11-18(26-13(21)4)7-9-20(10-8-18)17(25)19(5)15(12(2)3)16(23)24/h6,12-13,15H,1,7-11H2,2-5H3,(H,23,24)/t13-,15+/m1/s1
InChIKey	HZMAHKYIPYJWQK-HIFRSBDPSA-N
XLogP	1.37
TPSA	90.39 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.45
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid (CID 166115766) is (2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid is C=CC(=O)N1CC2(CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)CC2)O[C@@H]1C.

What is the InChIKey of (2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid?

The InChIKey is HZMAHKYIPYJWQK-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H29N3O5/c1-6-14(22)21-11-18(26-13(21)4)7-9-20(10-8-18)17(25)19(5)15(12(2)3)16(23)24/h6,12-13,15H,1,7-11H2,2-5H3,(H,23,24)/t13-,15+/m1/s1.

What are the key properties of (2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid?

(2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid has a molecular weight of 367.45 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid is sourced from PubChem (CID 166115766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).