(2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid

C28H51N9O11 — CID 118113563

About (2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid

(2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid (PubChem CID 118113563) has the molecular formula C28H51N9O11 and a molecular weight of 689.77 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid
• PubChem CID: 118113563
• Molecular Formula: C28H51N9O11
• Molecular Weight: 689.77 g/mol
• Exact Mass: 689.37
• IUPAC Name: (2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N.NCCCC[C@H](N)C(=O)O.N[C@@H](COC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C12H16N2O5.C10H21N5O4.C6H14N2O2/c13-9(5-7-1-3-8(15)4-2-7)12(18)19-6-10(14)11(16)17;1-5(16)7(12)9(18)19-8(17)6(11)3-2-4-15-10(13)14;7-4-2-1-3-5(8)6(9)10/h1-4,9-10,15H,5-6,13-14H2,(H,16,17);5-7,16H,2-4,11-12H2,1H3,(H4,13,14,15);5H,1-4,7-8H2,(H,9,10)/t9-,10-;5-,6+,7+;5-/m010/s1
• InChIKey: YTGAUVGPZZYIRT-KFXZIDLLSA-N
• XLogP: -4.11
• TPSA: 405.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.77
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid?

The IUPAC name of (2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid (CID 118113563) is (2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid?

The canonical SMILES for (2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid is C[C@@H](O)[C@H](N)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N.NCCCC[C@H](N)C(=O)O.N[C@@H](COC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid?

The InChIKey is YTGAUVGPZZYIRT-KFXZIDLLSA-N. The full InChI is InChI=1S/C12H16N2O5.C10H21N5O4.C6H14N2O2/c13-9(5-7-1-3-8(15)4-2-7)12(18)19-6-10(14)11(16)17;1-5(16)7(12)9(18)19-8(17)6(11)3-2-4-15-10(13)14;7-4-2-1-3-5(8)6(9)10/h1-4,9-10,15H,5-6,13-14H2,(H,16,17);5-7,16H,2-4,11-12H2,1H3,(H4,13,14,15);5H,1-4,7-8H2,(H,9,10)/t9-,10-;5-,6+,7+;5-/m010/s1.

What are the key properties of (2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid?

(2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid has a molecular weight of 689.77 g/mol, XLogP of -4.11, 18 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 118113563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).