(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

C16H29N5O6 — CID 100999882

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 100999882) has the molecular formula C16H29N5O6 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
• PubChem CID: 100999882
• Molecular Formula: C16H29N5O6
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.21
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C16H29N5O6/c1-7(2)5-11(15(25)20-9(4)16(26)27)21-13(23)8(3)19-14(24)10(17)6-12(18)22/h7-11H,5-6,17H2,1-4H3,(H2,18,22)(H,19,24)(H,20,25)(H,21,23)(H,26,27)/t8-,9-,10-,11-/m0/s1
• InChIKey: VROXYPSJBLWUBT-NAKRPEOUSA-N
• XLogP: -2.19
• TPSA: 193.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 100999882) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?

The InChIKey is VROXYPSJBLWUBT-NAKRPEOUSA-N. The full InChI is InChI=1S/C16H29N5O6/c1-7(2)5-11(15(25)20-9(4)16(26)27)21-13(23)8(3)19-14(24)10(17)6-12(18)22/h7-11H,5-6,17H2,1-4H3,(H2,18,22)(H,19,24)(H,20,25)(H,21,23)(H,26,27)/t8-,9-,10-,11-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 387.44 g/mol, XLogP of -2.19, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 100999882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).