bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid

C10H23N3O6S — CID 87886710

IUPACbis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
SMILESCCSCC[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O
InChIInChI=1S/C6H13NO2S.2C2H5NO2/c1-2-10-4-3-5(7)6(8)9;2*3-1-2(4)5/h5H,2-4,7H2,1H3,(H,8,9);2*1,3H2,(H,4,5)/t5-;;/m0../s1
InChIKeySSLGWDUFLMRDDH-XRIGFGBMSA-N
MW313.38 g/mol
LogP-1.40
Rot. Bonds7

About bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid

bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid (PubChem CID 87886710) has the molecular formula C10H23N3O6S and a molecular weight of 313.38 g/mol. Its IUPAC name is bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Namebis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
PubChem CID87886710
Molecular FormulaC10H23N3O6S
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Namebis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
SMILESCCSCC[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O
InChIInChI=1S/C6H13NO2S.2C2H5NO2/c1-2-10-4-3-5(7)6(8)9;2*3-1-2(4)5/h5H,2-4,7H2,1H3,(H,8,9);2*1,3H2,(H,4,5)/t5-;;/m0../s1
InChIKeySSLGWDUFLMRDDH-XRIGFGBMSA-N
XLogP-1.40
TPSA189.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.38
LogP ≤ 5-1.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
2-amino-4-(ethoxymethylsulfanyl)butanoic acid
CID 65369194
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
(2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine
CID 67804062
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid?
The IUPAC name of bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid (CID 87886710) is bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid?
The canonical SMILES for bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid is CCSCC[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.
What is the InChIKey of bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid?
The InChIKey is SSLGWDUFLMRDDH-XRIGFGBMSA-N. The full InChI is InChI=1S/C6H13NO2S.2C2H5NO2/c1-2-10-4-3-5(7)6(8)9;2*3-1-2(4)5/h5H,2-4,7H2,1H3,(H,8,9);2*1,3H2,(H,4,5)/t5-;;/m0../s1.
What are the key properties of bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid?
bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid has a molecular weight of 313.38 g/mol, XLogP of -1.40, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 87886710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).