(2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid

C22H29N3O6 — CID 166115693

IUPAC(2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C=C=O)N1CCC2(CC1)CN(c1cccc(COC=O)c1)CO2
InChIInChI=1S/C22H29N3O6/c1-17(2)20(21(28)29)25(10-11-26)24-8-6-22(7-9-24)14-23(15-31-22)19-5-3-4-18(12-19)13-30-16-27/h3-5,10,12,16-17,20H,6-9,13-15H2,1-2H3,(H,28,29)/t20-/m0/s1
InChIKeyLAYMWCNMJGIYNN-FQEVSTJZSA-N
MW431.49 g/mol
LogP1.66
Rot. Bonds9

About (2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid

(2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid (PubChem CID 166115693) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid
PubChem CID166115693
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name(2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C=C=O)N1CCC2(CC1)CN(c1cccc(COC=O)c1)CO2
InChIInChI=1S/C22H29N3O6/c1-17(2)20(21(28)29)25(10-11-26)24-8-6-22(7-9-24)14-23(15-31-22)19-5-3-4-18(12-19)13-30-16-27/h3-5,10,12,16-17,20H,6-9,13-15H2,1-2H3,(H,28,29)/t20-/m0/s1
InChIKeyLAYMWCNMJGIYNN-FQEVSTJZSA-N
XLogP1.66
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid (CID 166115693) is (2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(C=C=O)N1CCC2(CC1)CN(c1cccc(COC=O)c1)CO2.
What is the InChIKey of (2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid?
The InChIKey is LAYMWCNMJGIYNN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-17(2)20(21(28)29)25(10-11-26)24-8-6-22(7-9-24)14-23(15-31-22)19-5-3-4-18(12-19)13-30-16-27/h3-5,10,12,16-17,20H,6-9,13-15H2,1-2H3,(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid?
(2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid has a molecular weight of 431.49 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 166115693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).