(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

C16H26N6O6 — CID 71737383

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 71737383) has the molecular formula C16H26N6O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 71737383
• Molecular Formula: C16H26N6O6
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.19
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H26N6O6/c17-4-2-1-3-11(16(27)28)21-15(26)12(5-9-7-19-8-20-9)22-14(25)10(18)6-13(23)24/h7-8,10-12H,1-6,17-18H2,(H,19,20)(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t10-,11-,12-/m0/s1
• InChIKey: ODNWIBOCFGMRTP-SRVKXCTJSA-N
• XLogP: -2.06
• TPSA: 213.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	-2.06
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 (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 71737383) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The InChIKey is ODNWIBOCFGMRTP-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H26N6O6/c17-4-2-1-3-11(16(27)28)21-15(26)12(5-9-7-19-8-20-9)22-14(25)10(18)6-13(23)24/h7-8,10-12H,1-6,17-18H2,(H,19,20)(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t10-,11-,12-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 398.42 g/mol, XLogP of -2.06, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 71737383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).