(2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid

C29H44N4O9 — CID 90122794

About (2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid

(2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid (PubChem CID 90122794) has the molecular formula C29H44N4O9 and a molecular weight of 592.69 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid
• PubChem CID: 90122794
• Molecular Formula: C29H44N4O9
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.31
• IUPAC Name: (2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid
• SMILES: CC(C(=O)N(C)[C@H](C(=O)O)[C@H](C)COCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H44N4O9/c1-20(24(26(36)37)31(7)25(35)21(2)30(6)27(38)42-29(3,4)5)17-40-19-23(34)32-13-15-33(16-14-32)28(39)41-18-22-11-9-8-10-12-22/h8-12,20-21,24H,13-19H2,1-7H3,(H,36,37)/t20-,21?,24+/m1/s1
• InChIKey: QDRQKBBJIHNKDM-QQVDTZSYSA-N
• XLogP: 2.29
• TPSA: 146.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid?

The IUPAC name of (2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid (CID 90122794) is (2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid.

What is the SMILES notation for (2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid?

The canonical SMILES for (2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid is CC(C(=O)N(C)[C@H](C(=O)O)[C@H](C)COCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of (2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid?

The InChIKey is QDRQKBBJIHNKDM-QQVDTZSYSA-N. The full InChI is InChI=1S/C29H44N4O9/c1-20(24(26(36)37)31(7)25(35)21(2)30(6)27(38)42-29(3,4)5)17-40-19-23(34)32-13-15-33(16-14-32)28(39)41-18-22-11-9-8-10-12-22/h8-12,20-21,24H,13-19H2,1-7H3,(H,36,37)/t20-,21?,24+/m1/s1.

What are the key properties of (2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid?

(2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid has a molecular weight of 592.69 g/mol, XLogP of 2.29, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid is sourced from PubChem (CID 90122794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).