(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

C15H28N4O6 — CID 145455220

About (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 145455220) has the molecular formula C15H28N4O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 145455220
• Molecular Formula: C15H28N4O6
• Molecular Weight: 360.41 g/mol
• Exact Mass: 360.20
• IUPAC Name: (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C15H28N4O6/c1-4-7(2)11(15(24)25)18-14(23)12(8(3)20)19-13(22)9(16)5-6-10(17)21/h7-9,11-12,20H,4-6,16H2,1-3H3,(H2,17,21)(H,18,23)(H,19,22)(H,24,25)/t7-,8+,9-,11-,12-/m0/s1
• InChIKey: UEILCTONAMOGBR-RWRJDSDZSA-N
• XLogP: -1.94
• TPSA: 184.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.41
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (CID 145455220) is (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?

The InChIKey is UEILCTONAMOGBR-RWRJDSDZSA-N. The full InChI is InChI=1S/C15H28N4O6/c1-4-7(2)11(15(24)25)18-14(23)12(8(3)20)19-13(22)9(16)5-6-10(17)21/h7-9,11-12,20H,4-6,16H2,1-3H3,(H2,17,21)(H,18,23)(H,19,22)(H,24,25)/t7-,8+,9-,11-,12-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 360.41 g/mol, XLogP of -1.94, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 145455220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).