(2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

C14H26N4O6 — CID 145454266

About (2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 145454266) has the molecular formula C14H26N4O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 145454266
• Molecular Formula: C14H26N4O6
• Molecular Weight: 346.38 g/mol
• Exact Mass: 346.19
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C14H26N4O6/c1-6(2)4-9(14(23)24)17-13(22)11(7(3)19)18-12(21)8(15)5-10(16)20/h6-9,11,19H,4-5,15H2,1-3H3,(H2,16,20)(H,17,22)(H,18,21)(H,23,24)/t7-,8+,9+,11+/m1/s1
• InChIKey: JBDLMLZNDRLDIX-HJGDQZAQSA-N
• XLogP: -2.33
• TPSA: 184.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.38
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (CID 145454266) is (2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is JBDLMLZNDRLDIX-HJGDQZAQSA-N. The full InChI is InChI=1S/C14H26N4O6/c1-6(2)4-9(14(23)24)17-13(22)11(7(3)19)18-12(21)8(15)5-10(16)20/h6-9,11,19H,4-5,15H2,1-3H3,(H2,16,20)(H,17,22)(H,18,21)(H,23,24)/t7-,8+,9+,11+/m1/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 346.38 g/mol, XLogP of -2.33, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 145454266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).