(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C50H85N13O19 — CID 158144043

About (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 158144043) has the molecular formula C50H85N13O19 and a molecular weight of 1172.30 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• PubChem CID: 158144043
• Molecular Formula: C50H85N13O19
• Molecular Weight: 1172.30 g/mol
• Exact Mass: 1171.61
• IUPAC Name: (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• SMILES: CC(C)[C@H](N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/C9H11NO3.C9H11NO2.C6H14N4O2.C6H9N3O2.C6H13NO2.C5H9NO2.C5H11NO2.C4H7NO4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9;7-5(6(10)11)1-4-2-8-3-9-4;1-3-4(2)5(7)6(8)9;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8;5-2(4(8)9)1-3(6)7/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2H,1,5H2,(H,6,7)(H,8,9)/t2*8-;4-;5-;4-,5-;2*4-;2-/m00000000/s1
• InChIKey: FUHFYBTUXCQUPN-QCFKQSLYSA-N
• XLogP: -2.00
• TPSA: 643.18 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.30
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 158144043) is (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid is CC(C)[C@H](N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)[C@@H]1CCCN1.

What is the InChIKey of (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The InChIKey is FUHFYBTUXCQUPN-QCFKQSLYSA-N. The full InChI is InChI=1S/C9H11NO3.C9H11NO2.C6H14N4O2.C6H9N3O2.C6H13NO2.C5H9NO2.C5H11NO2.C4H7NO4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9;7-5(6(10)11)1-4-2-8-3-9-4;1-3-4(2)5(7)6(8)9;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8;5-2(4(8)9)1-3(6)7/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2H,1,5H2,(H,6,7)(H,8,9)/t2*8-;4-;5-;4-,5-;2*4-;2-/m00000000/s1.

What are the key properties of (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 1172.30 g/mol, XLogP of -2.00, 23 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158144043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).