(2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid

C27H41N3O10 — CID 175930606

About (2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid

(2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid (PubChem CID 175930606) has the molecular formula C27H41N3O10 and a molecular weight of 567.64 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid
• PubChem CID: 175930606
• Molecular Formula: C27H41N3O10
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.28
• IUPAC Name: (2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid
• SMILES: COC[C@@H](NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C27H41N3O10/c1-26(2,3)39-17-10-8-16(9-11-17)14-19(30-25(37)40-27(4,5)6)22(33)29-20(15-38-7)23(34)28-18(24(35)36)12-13-21(31)32/h8-11,18-20H,12-15H2,1-7H3,(H,28,34)(H,29,33)(H,30,37)(H,31,32)(H,35,36)/t18-,19-,20+/m0/s1
• InChIKey: QJXUIMNHIQRUJD-SLFFLAALSA-N
• XLogP: 1.87
• TPSA: 189.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid (CID 175930606) is (2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid is COC[C@@H](NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid?

The InChIKey is QJXUIMNHIQRUJD-SLFFLAALSA-N. The full InChI is InChI=1S/C27H41N3O10/c1-26(2,3)39-17-10-8-16(9-11-17)14-19(30-25(37)40-27(4,5)6)22(33)29-20(15-38-7)23(34)28-18(24(35)36)12-13-21(31)32/h8-11,18-20H,12-15H2,1-7H3,(H,28,34)(H,29,33)(H,30,37)(H,31,32)(H,35,36)/t18-,19-,20+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid?

(2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid has a molecular weight of 567.64 g/mol, XLogP of 1.87, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 175930606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).