(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C18H28N4O5 — CID 145456573

About (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 145456573) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 145456573
• Molecular Formula: C18H28N4O5
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.21
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C18H28N4O5/c1-11(21-17(25)14(20)4-2-3-9-19)16(24)22-15(18(26)27)10-12-5-7-13(23)8-6-12/h5-8,11,14-15,23H,2-4,9-10,19-20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t11-,14-,15-/m0/s1
• InChIKey: VHXMZJGOKIMETG-CQDKDKBSSA-N
• XLogP: -0.53
• TPSA: 167.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	-0.53
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)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 145456573) is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

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

The InChIKey is VHXMZJGOKIMETG-CQDKDKBSSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-11(21-17(25)14(20)4-2-3-9-19)16(24)22-15(18(26)27)10-12-5-7-13(23)8-6-12/h5-8,11,14-15,23H,2-4,9-10,19-20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t11-,14-,15-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 380.45 g/mol, XLogP of -0.53, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 145456573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).