methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate

C22H31N3O5 — CID 16726808

IUPACmethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN1C(=O)CC1c1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C22H31N3O5/c1-13(2)19(21(28)24-20(14(3)4)22(29)30-5)23-17(26)12-25-16(11-18(25)27)15-9-7-6-8-10-15/h6-10,13-14,16,19-20H,11-12H2,1-5H3,(H,23,26)(H,24,28)/t16?,19-,20-/m0/s1
InChIKeyALUMSRCDBVOASB-RFFXKOPCSA-N
MW417.51 g/mol
LogP1.41
Rot. Bonds9

About methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate (PubChem CID 16726808) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate
PubChem CID16726808
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN1C(=O)CC1c1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C22H31N3O5/c1-13(2)19(21(28)24-20(14(3)4)22(29)30-5)23-17(26)12-25-16(11-18(25)27)15-9-7-6-8-10-15/h6-10,13-14,16,19-20H,11-12H2,1-5H3,(H,23,26)(H,24,28)/t16?,19-,20-/m0/s1
InChIKeyALUMSRCDBVOASB-RFFXKOPCSA-N
XLogP1.41
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate (CID 16726808) is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN1C(=O)CC1c1ccccc1)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate?
The InChIKey is ALUMSRCDBVOASB-RFFXKOPCSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-13(2)19(21(28)24-20(14(3)4)22(29)30-5)23-17(26)12-25-16(11-18(25)27)15-9-7-6-8-10-15/h6-10,13-14,16,19-20H,11-12H2,1-5H3,(H,23,26)(H,24,28)/t16?,19-,20-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate has a molecular weight of 417.51 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-(2-oxo-4-phenylazetidin-1-yl)acetyl]amino]butanoyl]amino]butanoate is sourced from PubChem (CID 16726808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).