(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

C15H31N5O4 — CID 11950296

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 11950296) has the molecular formula C15H31N5O4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 11950296
• Molecular Formula: C15H31N5O4
• Molecular Weight: 345.44 g/mol
• Exact Mass: 345.24
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CC(N)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C15H31N5O4/c1-8(2)12(20-13(21)11(18)9(3)17)14(22)19-10(15(23)24)6-4-5-7-16/h8-12H,4-7,16-18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t9?,10-,11-,12-/m0/s1
• InChIKey: NZINNFDAEDCBJL-LLTYBXMGSA-N
• XLogP: -1.50
• TPSA: 173.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.44
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 11950296) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is CC(N)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The InChIKey is NZINNFDAEDCBJL-LLTYBXMGSA-N. The full InChI is InChI=1S/C15H31N5O4/c1-8(2)12(20-13(21)11(18)9(3)17)14(22)19-10(15(23)24)6-4-5-7-16/h8-12H,4-7,16-18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t9?,10-,11-,12-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 345.44 g/mol, XLogP of -1.50, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 11950296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).