(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid

C45H76N10O18 — CID 173226679

About (2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid

(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid (PubChem CID 173226679) has the molecular formula C45H76N10O18 and a molecular weight of 1045.15 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
• PubChem CID: 173226679
• Molecular Formula: C45H76N10O18
• Molecular Weight: 1045.15 g/mol
• Exact Mass: 1044.53
• IUPAC Name: (2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(OC(=O)[C@@H](N)COC(=O)[C@@H]2CCCN2)cc1)C(=O)O
• InChI: InChI=1S/C17H23N3O6.C9H11NO3.C6H14N2O2.C6H13NO2.C4H8N2O3.C3H7NO2/c18-12(15(21)22)8-10-3-5-11(6-4-10)26-16(23)13(19)9-25-17(24)14-2-1-7-20-14;10-8(9(12)13)5-6-1-3-7(11)4-2-6;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;5-2(4(8)9)1-3(6)7;1-2(4)3(5)6/h3-6,12-14,20H,1-2,7-9,18-19H2,(H,21,22);1-4,8,11H,5,10H2,(H,12,13);5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);2H,1,5H2,(H2,6,7)(H,8,9);2H,4H2,1H3,(H,5,6)/t12-,13-,14-;8-;2*5-;2*2-/m000000/s1
• InChIKey: XMBVCKLUDSAOPZ-ZUWSSRSDSA-N
• XLogP: -2.82
• TPSA: 559.91 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.15
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid (CID 173226679) is (2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid is CC(C)C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(OC(=O)[C@@H](N)COC(=O)[C@@H]2CCCN2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?

The InChIKey is XMBVCKLUDSAOPZ-ZUWSSRSDSA-N. The full InChI is InChI=1S/C17H23N3O6.C9H11NO3.C6H14N2O2.C6H13NO2.C4H8N2O3.C3H7NO2/c18-12(15(21)22)8-10-3-5-11(6-4-10)26-16(23)13(19)9-25-17(24)14-2-1-7-20-14;10-8(9(12)13)5-6-1-3-7(11)4-2-6;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;5-2(4(8)9)1-3(6)7;1-2(4)3(5)6/h3-6,12-14,20H,1-2,7-9,18-19H2,(H,21,22);1-4,8,11H,5,10H2,(H,12,13);5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);2H,1,5H2,(H2,6,7)(H,8,9);2H,4H2,1H3,(H,5,6)/t12-,13-,14-;8-;2*5-;2*2-/m000000/s1.

What are the key properties of (2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?

(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid has a molecular weight of 1045.15 g/mol, XLogP of -2.82, 23 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid is sourced from PubChem (CID 173226679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).