(2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid

C16H25N3O5 — CID 166115581

IUPAC(2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid
SMILESC=CC(=O)N1CO[C@@]2(CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)C2)C1
InChIInChI=1S/C16H25N3O5/c1-5-12(20)19-9-16(24-10-19)6-7-18(8-16)15(23)17(4)13(11(2)3)14(21)22/h5,11,13H,1,6-10H2,2-4H3,(H,21,22)/t13-,16+/m0/s1
InChIKeyPWRASPLTABPQBX-XJKSGUPXSA-N
MW339.39 g/mol
LogP0.59
Rot. Bonds4

About (2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid (PubChem CID 166115581) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid
PubChem CID166115581
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name(2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid
SMILESC=CC(=O)N1CO[C@@]2(CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)C2)C1
InChIInChI=1S/C16H25N3O5/c1-5-12(20)19-9-16(24-10-19)6-7-18(8-16)15(23)17(4)13(11(2)3)14(21)22/h5,11,13H,1,6-10H2,2-4H3,(H,21,22)/t13-,16+/m0/s1
InChIKeyPWRASPLTABPQBX-XJKSGUPXSA-N
XLogP0.59
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.59
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 (2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid (CID 166115581) is (2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid is C=CC(=O)N1CO[C@@]2(CCN(C(=O)N(C)[C@H](C(=O)O)C(C)C)C2)C1.
What is the InChIKey of (2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid?
The InChIKey is PWRASPLTABPQBX-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-5-12(20)19-9-16(24-10-19)6-7-18(8-16)15(23)17(4)13(11(2)3)14(21)22/h5,11,13H,1,6-10H2,2-4H3,(H,21,22)/t13-,16+/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[methyl-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid has a molecular weight of 339.39 g/mol, XLogP of 0.59, 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-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoic acid is sourced from PubChem (CID 166115581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).