(2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid

C23H30N2O7 — CID 45490663

IUPAC(2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)OC1(CCN(C(C)=O)CC1)CC2=O)C(=O)O
InChIInChI=1S/C23H30N2O7/c1-4-14(2)21(22(29)30)24-20(28)13-31-16-5-6-17-18(27)12-23(32-19(17)11-16)7-9-25(10-8-23)15(3)26/h5-6,11,14,21H,4,7-10,12-13H2,1-3H3,(H,24,28)(H,29,30)/t14-,21+/m1/s1
InChIKeyRXXJRICUTDGYGS-SZNDQCEHSA-N
MW446.50 g/mol
LogP2.03
Rot. Bonds7

About (2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid (PubChem CID 45490663) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
PubChem CID45490663
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name(2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)OC1(CCN(C(C)=O)CC1)CC2=O)C(=O)O
InChIInChI=1S/C23H30N2O7/c1-4-14(2)21(22(29)30)24-20(28)13-31-16-5-6-17-18(27)12-23(32-19(17)11-16)7-9-25(10-8-23)15(3)26/h5-6,11,14,21H,4,7-10,12-13H2,1-3H3,(H,24,28)(H,29,30)/t14-,21+/m1/s1
InChIKeyRXXJRICUTDGYGS-SZNDQCEHSA-N
XLogP2.03
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid (CID 45490663) is (2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)OC1(CCN(C(C)=O)CC1)CC2=O)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid?
The InChIKey is RXXJRICUTDGYGS-SZNDQCEHSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-4-14(2)21(22(29)30)24-20(28)13-31-16-5-6-17-18(27)12-23(32-19(17)11-16)7-9-25(10-8-23)15(3)26/h5-6,11,14,21H,4,7-10,12-13H2,1-3H3,(H,24,28)(H,29,30)/t14-,21+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid has a molecular weight of 446.50 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 45490663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).