bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid

C31H68N14O20S — CID 174668018

IUPACbis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid
SMILESNC(CC(=O)O)C(=O)O.NC(CC(=O)O)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCC(=O)O.NCC(=O)O.NCCS
InChIInChI=1S/2C6H14N4O2.C5H9NO4.2C4H7NO4.2C2H5NO2.C2H7NS/c2*7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8;2*5-2(4(8)9)1-3(6)7;2*3-1-2(4)5;3-1-2-4/h2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);2*2H,1,5H2,(H,6,7)(H,8,9);2*1,3H2,(H,4,5);4H,1-3H2
InChIKeyTWUGUFGGFDLNFZ-UHFFFAOYSA-N
MW989.03 g/mol
LogP-8.15
Rot. Bonds23

About bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid

bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid (PubChem CID 174668018) has the molecular formula C31H68N14O20S and a molecular weight of 989.03 g/mol. Its IUPAC name is bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid.

Molecular Properties

Compound Namebis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid
PubChem CID174668018
Molecular FormulaC31H68N14O20S
Molecular Weight989.03 g/mol
Exact Mass988.45
IUPAC Namebis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid
SMILESNC(CC(=O)O)C(=O)O.NC(CC(=O)O)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCC(=O)O.NCC(=O)O.NCCS
InChIInChI=1S/2C6H14N4O2.C5H9NO4.2C4H7NO4.2C2H5NO2.C2H7NS/c2*7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8;2*5-2(4(8)9)1-3(6)7;2*3-1-2(4)5;3-1-2-4/h2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);2*2H,1,5H2,(H,6,7)(H,8,9);2*1,3H2,(H,4,5);4H,1-3H2
InChIKeyTWUGUFGGFDLNFZ-UHFFFAOYSA-N
XLogP-8.15
TPSA709.96 Ų
H-Bond Donors23
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.03
LogP ≤ 5-8.15
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1021

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 18362551
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioic acid
CID 23618275
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22328371
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;(2S)-2-aminopentanedioic acid
CID 157154468
(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid
CID 158816513
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-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
CID 3081032
2-aminoacetic acid;2-aminobutanedioic acid;2-aminopentanedioic acid
CID 88786935
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2,4-diaminobutanoic acid
CID 122439105
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87534543
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 87308517
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 87266473

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid?
The IUPAC name of bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid (CID 174668018) is bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid.
What is the SMILES notation for bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid?
The canonical SMILES for bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid is NC(CC(=O)O)C(=O)O.NC(CC(=O)O)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCC(=O)O.NCC(=O)O.NCCS.
What is the InChIKey of bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid?
The InChIKey is TWUGUFGGFDLNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14N4O2.C5H9NO4.2C4H7NO4.2C2H5NO2.C2H7NS/c2*7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8;2*5-2(4(8)9)1-3(6)7;2*3-1-2(4)5;3-1-2-4/h2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);2*2H,1,5H2,(H,6,7)(H,8,9);2*1,3H2,(H,4,5);4H,1-3H2.
What are the key properties of bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid?
bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid has a molecular weight of 989.03 g/mol, XLogP of -8.15, 23 rotatable bonds, 23 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid is sourced from PubChem (CID 174668018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).