1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

C21H28N4O6 — CID 130234995

IUPAC1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCC(OC(=O)N1CCCC12CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)C2=O)c1ccccc1
InChIInChI=1S/C21H28N4O6/c1-13(26)17(18(22)28)23-16(27)11-24-12-21(19(24)29)9-6-10-25(21)20(30)31-14(2)15-7-4-3-5-8-15/h3-5,7-8,13-14,17,26H,6,9-12H2,1-2H3,(H2,22,28)(H,23,27)/t13-,14?,17+,21?/m1/s1
InChIKeySZMSMPITWOYKFK-LXHZFZCXSA-N
MW432.48 g/mol
LogP-0.09
Rot. Bonds7

About 1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 130234995) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
PubChem CID130234995
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCC(OC(=O)N1CCCC12CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)C2=O)c1ccccc1
InChIInChI=1S/C21H28N4O6/c1-13(26)17(18(22)28)23-16(27)11-24-12-21(19(24)29)9-6-10-25(21)20(30)31-14(2)15-7-4-3-5-8-15/h3-5,7-8,13-14,17,26H,6,9-12H2,1-2H3,(H2,22,28)(H,23,27)/t13-,14?,17+,21?/m1/s1
InChIKeySZMSMPITWOYKFK-LXHZFZCXSA-N
XLogP-0.09
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of 1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (CID 130234995) is 1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for 1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for 1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is CC(OC(=O)N1CCCC12CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)C2=O)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is SZMSMPITWOYKFK-LXHZFZCXSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-13(26)17(18(22)28)23-16(27)11-24-12-21(19(24)29)9-6-10-25(21)20(30)31-14(2)15-7-4-3-5-8-15/h3-5,7-8,13-14,17,26H,6,9-12H2,1-2H3,(H2,22,28)(H,23,27)/t13-,14?,17+,21?/m1/s1.
What are the key properties of 1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 432.48 g/mol, XLogP of -0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 130234995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).