dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

C44H68N4O9S — CID 10887360

About dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (PubChem CID 10887360) has the molecular formula C44H68N4O9S and a molecular weight of 829.11 g/mol. Its IUPAC name is dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• PubChem CID: 10887360
• Molecular Formula: C44H68N4O9S
• Molecular Weight: 829.11 g/mol
• Exact Mass: 828.47
• IUPAC Name: dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• SMILES: CCCCCCCCCCCCOC(=O)CCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCS(C)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C44H68N4O9S/c1-7-8-9-10-11-12-13-14-15-19-29-56-39(50)26-28-48(5)42(53)38(32-33-20-17-16-18-21-33)46-40(51)36(27-30-58(6)55)45-41(52)37(47-43(54)57-44(2,3)4)31-34-22-24-35(49)25-23-34/h16-18,20-25,36-38,49H,7-15,19,26-32H2,1-6H3,(H,45,52)(H,46,51)(H,47,54)/t36-,37+,38+,58?/m1/s1
• InChIKey: HTJKGALCGKWCNF-PXXZRGLXSA-N
• XLogP: 6.12
• TPSA: 180.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.11
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The IUPAC name of dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (CID 10887360) is dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

What is the SMILES notation for dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The canonical SMILES for dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is CCCCCCCCCCCCOC(=O)CCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCS(C)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The InChIKey is HTJKGALCGKWCNF-PXXZRGLXSA-N. The full InChI is InChI=1S/C44H68N4O9S/c1-7-8-9-10-11-12-13-14-15-19-29-56-39(50)26-28-48(5)42(53)38(32-33-20-17-16-18-21-33)46-40(51)36(27-30-58(6)55)45-41(52)37(47-43(54)57-44(2,3)4)31-34-22-24-35(49)25-23-34/h16-18,20-25,36-38,49H,7-15,19,26-32H2,1-6H3,(H,45,52)(H,46,51)(H,47,54)/t36-,37+,38+,58?/m1/s1.

What are the key properties of dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate has a molecular weight of 829.11 g/mol, XLogP of 6.12, 27 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is sourced from PubChem (CID 10887360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).