2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid)

C39H74N14O20S2 — CID 173054936

IUPAC2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid)
SMILESNC(=O)C[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1.NC(N)=NCCC[C@H](N)C(=O)O.NCC(=O)O.NCCCC[C@H](N)C(=O)OC(=O)CN.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CS)C(=O)O.N[C@@H](CS)C(=O)O
InChIInChI=1S/C13H17N3O5.C8H17N3O3.C6H14N4O2.C4H7NO4.2C3H7NO2S.C2H5NO2/c14-9(12(18)19)5-7-1-3-8(4-2-7)21-13(20)10(15)6-11(16)17;9-4-2-1-3-6(11)8(13)14-7(12)5-10;7-4(5(11)12)2-1-3-10-6(8)9;5-2(4(8)9)1-3(6)7;2*4-2(1-7)3(5)6;3-1-2(4)5/h1-4,9-10H,5-6,14-15H2,(H2,16,17)(H,18,19);6H,1-5,9-11H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10);2H,1,5H2,(H,6,7)(H,8,9);2*2,7H,1,4H2,(H,5,6);1,3H2,(H,4,5)/t9-,10-;6-;4-;3*2-;/m000000./s1
InChIKeyORNAMBBXOBTKHP-KQUAKMRDSA-N
MW1123.23 g/mol
LogP-7.77
Rot. Bonds26

About 2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid)

2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid) (PubChem CID 173054936) has the molecular formula C39H74N14O20S2 and a molecular weight of 1123.23 g/mol. Its IUPAC name is 2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid).

Molecular Properties

Compound Name2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid)
PubChem CID173054936
Molecular FormulaC39H74N14O20S2
Molecular Weight1123.23 g/mol
Exact Mass1122.46
IUPAC Name2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid)
SMILESNC(=O)C[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1.NC(N)=NCCC[C@H](N)C(=O)O.NCC(=O)O.NCCCC[C@H](N)C(=O)OC(=O)CN.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CS)C(=O)O.N[C@@H](CS)C(=O)O
InChIInChI=1S/C13H17N3O5.C8H17N3O3.C6H14N4O2.C4H7NO4.2C3H7NO2S.C2H5NO2/c14-9(12(18)19)5-7-1-3-8(4-2-7)21-13(20)10(15)6-11(16)17;9-4-2-1-3-6(11)8(13)14-7(12)5-10;7-4(5(11)12)2-1-3-10-6(8)9;5-2(4(8)9)1-3(6)7;2*4-2(1-7)3(5)6;3-1-2(4)5/h1-4,9-10H,5-6,14-15H2,(H2,16,17)(H,18,19);6H,1-5,9-11H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10);2H,1,5H2,(H,6,7)(H,8,9);2*2,7H,1,4H2,(H,5,6);1,3H2,(H,4,5)/t9-,10-;6-;4-;3*2-;/m000000./s1
InChIKeyORNAMBBXOBTKHP-KQUAKMRDSA-N
XLogP-7.77
TPSA698.46 Ų
H-Bond Donors22
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.23
LogP ≤ 5-7.77
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1026

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid) with MolForge

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Related Compounds

bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 175319779
(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
2-aminoacetic acid;hexakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;bis((2S)-2,6-diaminohexanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid
CID 174548217
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 20639043
[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87736291
bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 18362551
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
CID 174368733
bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid
CID 174668018
(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine
CID 89106857
(2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid
CID 57132538
2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine
CID 89106746
(2S)-2-amino-4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-4-oxobutanoic acid
CID 57280496

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid)?
The IUPAC name of 2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid) (CID 173054936) is 2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid).
What is the SMILES notation for 2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid)?
The canonical SMILES for 2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid) is NC(=O)C[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1.NC(N)=NCCC[C@H](N)C(=O)O.NCC(=O)O.NCCCC[C@H](N)C(=O)OC(=O)CN.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CS)C(=O)O.N[C@@H](CS)C(=O)O.
What is the InChIKey of 2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid)?
The InChIKey is ORNAMBBXOBTKHP-KQUAKMRDSA-N. The full InChI is InChI=1S/C13H17N3O5.C8H17N3O3.C6H14N4O2.C4H7NO4.2C3H7NO2S.C2H5NO2/c14-9(12(18)19)5-7-1-3-8(4-2-7)21-13(20)10(15)6-11(16)17;9-4-2-1-3-6(11)8(13)14-7(12)5-10;7-4(5(11)12)2-1-3-10-6(8)9;5-2(4(8)9)1-3(6)7;2*4-2(1-7)3(5)6;3-1-2(4)5/h1-4,9-10H,5-6,14-15H2,(H2,16,17)(H,18,19);6H,1-5,9-11H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10);2H,1,5H2,(H,6,7)(H,8,9);2*2,7H,1,4H2,(H,5,6);1,3H2,(H,4,5)/t9-,10-;6-;4-;3*2-;/m000000./s1.
What are the key properties of 2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid)?
2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid) has a molecular weight of 1123.23 g/mol, XLogP of -7.77, 26 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;(2-aminoacetyl) (2S)-2,6-diaminohexanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-[4-[(2S)-2,4-diamino-4-oxobutanoyl]oxyphenyl]propanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid) is sourced from PubChem (CID 173054936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).