(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C16H23N5O8 — CID 135140759

About (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 135140759) has the molecular formula C16H23N5O8 and a molecular weight of 413.39 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 135140759
• Molecular Formula: C16H23N5O8
• Molecular Weight: 413.39 g/mol
• Exact Mass: 413.15
• IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)CN1C(=O)C=CC1O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C16H23N5O8/c1-7(18-11(23)6-21-12(24)3-4-13(21)25)14(26)19-8(2)15(27)20-9(16(28)29)5-10(17)22/h3-4,7-9,12,24H,5-6H2,1-2H3,(H2,17,22)(H,18,23)(H,19,26)(H,20,27)(H,28,29)/t7-,8-,9-,12?/m0/s1
• InChIKey: VDXOVXYTFIBPBJ-ITTAVEFGSA-N
• XLogP: -3.84
• TPSA: 208.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.39
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 135140759) is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)CN1C(=O)C=CC1O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is VDXOVXYTFIBPBJ-ITTAVEFGSA-N. The full InChI is InChI=1S/C16H23N5O8/c1-7(18-11(23)6-21-12(24)3-4-13(21)25)14(26)19-8(2)15(27)20-9(16(28)29)5-10(17)22/h3-4,7-9,12,24H,5-6H2,1-2H3,(H2,17,22)(H,18,23)(H,19,26)(H,20,27)(H,28,29)/t7-,8-,9-,12?/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 413.39 g/mol, XLogP of -3.84, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 135140759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).