(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C24H39N3O5S — CID 22846565

About (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22846565) has the molecular formula C24H39N3O5S and a molecular weight of 481.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 22846565
• Molecular Formula: C24H39N3O5S
• Molecular Weight: 481.66 g/mol
• Exact Mass: 481.26
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C24H39N3O5S/c1-16(2)20(27-23(31)32-24(3,4)5)15-25-19(14-17-10-8-7-9-11-17)21(28)26-18(22(29)30)12-13-33-6/h7-11,16,18-20,25H,12-15H2,1-6H3,(H,26,28)(H,27,31)(H,29,30)/t18-,19-,20+/m0/s1
• InChIKey: AKHNVJAZUZNKCV-SLFFLAALSA-N
• XLogP: 3.06
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.66
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 22846565) is (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is AKHNVJAZUZNKCV-SLFFLAALSA-N. The full InChI is InChI=1S/C24H39N3O5S/c1-16(2)20(27-23(31)32-24(3,4)5)15-25-19(14-17-10-8-7-9-11-17)21(28)26-18(22(29)30)12-13-33-6/h7-11,16,18-20,25H,12-15H2,1-6H3,(H,26,28)(H,27,31)(H,29,30)/t18-,19-,20+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 481.66 g/mol, XLogP of 3.06, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22846565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).