(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid

C34H56N4O9 — CID 175706405

About (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid (PubChem CID 175706405) has the molecular formula C34H56N4O9 and a molecular weight of 664.84 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 175706405
• Molecular Formula: C34H56N4O9
• Molecular Weight: 664.84 g/mol
• Exact Mass: 664.40
• IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H56N4O9/c1-12-20(2)27(31(43)44)38-30(42)25(19-45-32(3,4)5)37-29(41)24(17-21-13-15-22(16-14-21)46-33(6,7)8)36-28(40)23(35)18-26(39)47-34(9,10)11/h13-16,20,23-25,27H,12,17-19,35H2,1-11H3,(H,36,40)(H,37,41)(H,38,42)(H,43,44)/t20-,23-,24-,25-,27-/m0/s1
• InChIKey: QNHOAYJQSJAGKY-HNRCJHGASA-N
• XLogP: 2.87
• TPSA: 195.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.84
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid (CID 175706405) is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid?

The InChIKey is QNHOAYJQSJAGKY-HNRCJHGASA-N. The full InChI is InChI=1S/C34H56N4O9/c1-12-20(2)27(31(43)44)38-30(42)25(19-45-32(3,4)5)37-29(41)24(17-21-13-15-22(16-14-21)46-33(6,7)8)36-28(40)23(35)18-26(39)47-34(9,10)11/h13-16,20,23-25,27H,12,17-19,35H2,1-11H3,(H,36,40)(H,37,41)(H,38,42)(H,43,44)/t20-,23-,24-,25-,27-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 664.84 g/mol, XLogP of 2.87, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 175706405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).