(3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

C18H34N6O6 — CID 175714272

About (3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 175714272) has the molecular formula C18H34N6O6 and a molecular weight of 430.51 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 175714272
• Molecular Formula: C18H34N6O6
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.25
• IUPAC Name: (3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C18H34N6O6/c1-9(2)14(18(30)23-12(15(21)27)8-13(25)26)24-16(28)10(3)22-17(29)11(20)6-4-5-7-19/h9-12,14H,4-8,19-20H2,1-3H3,(H2,21,27)(H,22,29)(H,23,30)(H,24,28)(H,25,26)/t10-,11+,12+,14-/m1/s1
• InChIKey: VSYQYXSERNIVRB-OWTLIXCDSA-N
• XLogP: -2.47
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (CID 175714272) is (3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is VSYQYXSERNIVRB-OWTLIXCDSA-N. The full InChI is InChI=1S/C18H34N6O6/c1-9(2)14(18(30)23-12(15(21)27)8-13(25)26)24-16(28)10(3)22-17(29)11(20)6-4-5-7-19/h9-12,14H,4-8,19-20H2,1-3H3,(H2,21,27)(H,22,29)(H,23,30)(H,24,28)(H,25,26)/t10-,11+,12+,14-/m1/s1.

What are the key properties of (3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

(3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 430.51 g/mol, XLogP of -2.47, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175714272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).