(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid

C42H83N11O19 — CID 173280969

IUPAC(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.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](CO)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C6H14N4O2.2C6H13NO2.C5H11NO2.C4H7NO4.C3H7NO3.C3H7NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9;1-4(2)3-5(7)6(8)9;1-3-4(2)5(7)6(8)9;1-3(2)4(6)5(7)8;5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7;1-2(4)3(5)6/h1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8);2H,1,5H2,(H,6,7)(H,8,9);2,5H,1,4H2,(H,6,7);2H,4H2,1H3,(H,5,6)/t8-;4-;5-;4-,5-;4-;3*2-/m00000000/s1
InChIKeyZDIOTZLVIWMEOD-KYNPWHOFSA-N
MW1046.18 g/mol
LogP-3.28
Rot. Bonds22

About (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid

(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid (PubChem CID 173280969) has the molecular formula C42H83N11O19 and a molecular weight of 1046.18 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid
PubChem CID173280969
Molecular FormulaC42H83N11O19
Molecular Weight1046.18 g/mol
Exact Mass1045.59
IUPAC Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.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](CO)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C6H14N4O2.2C6H13NO2.C5H11NO2.C4H7NO4.C3H7NO3.C3H7NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9;1-4(2)3-5(7)6(8)9;1-3-4(2)5(7)6(8)9;1-3(2)4(6)5(7)8;5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7;1-2(4)3(5)6/h1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8);2H,1,5H2,(H,6,7)(H,8,9);2,5H,1,4H2,(H,6,7);2H,4H2,1H3,(H,5,6)/t8-;4-;5-;4-,5-;4-;3*2-/m00000000/s1
InChIKeyZDIOTZLVIWMEOD-KYNPWHOFSA-N
XLogP-3.28
TPSA628.49 Ų
H-Bond Donors20
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.18
LogP ≤ 5-3.28
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1019

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'}

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Related Compounds

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)
CID 174884424
(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;tris((2S)-2-aminopentanedioic acid);(2S)-2-aminopropanoic acid
CID 173312968
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid
CID 174891048
(2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)
CID 68665630
bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid
CID 173101339
(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
2-aminoacetic acid;2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid
CID 173287265
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 20639043
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 175151550
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)
CID 67055229
(2R,3R)-2-amino-3-methylpentanoic acid;(2R)-2-amino-3-phenylpropanoic acid
CID 67068667

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid (CID 173280969) is (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid is CC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.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](CO)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid?
The InChIKey is ZDIOTZLVIWMEOD-KYNPWHOFSA-N. The full InChI is InChI=1S/C9H11NO2.C6H14N4O2.2C6H13NO2.C5H11NO2.C4H7NO4.C3H7NO3.C3H7NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9;1-4(2)3-5(7)6(8)9;1-3-4(2)5(7)6(8)9;1-3(2)4(6)5(7)8;5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7;1-2(4)3(5)6/h1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8);2H,1,5H2,(H,6,7)(H,8,9);2,5H,1,4H2,(H,6,7);2H,4H2,1H3,(H,5,6)/t8-;4-;5-;4-,5-;4-;3*2-/m00000000/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid?
(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid has a molecular weight of 1046.18 g/mol, XLogP of -3.28, 22 rotatable bonds, 20 hydrogen bond donors, and 19 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-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid is sourced from PubChem (CID 173280969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).