(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate

C11H25N3O7S — CID 71587532

IUPAC(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate
SMILESNCCCC[C@H](N)C(=O)O.N[C@@H](CSCC(=O)O)C(=O)O.O
InChIInChI=1S/C6H14N2O2.C5H9NO4S.H2O/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-11-2-4(7)8;/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);1H2/t5-;3-;/m00./s1
InChIKeyQVJUWKMADMJHJZ-PBUQCQDLSA-N
MW343.40 g/mol
LogP-2.08
Rot. Bonds10

About (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate

(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate (PubChem CID 71587532) has the molecular formula C11H25N3O7S and a molecular weight of 343.40 g/mol. Its IUPAC name is (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate.

Molecular Properties

Compound Name(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate
PubChem CID71587532
Molecular FormulaC11H25N3O7S
Molecular Weight343.40 g/mol
Exact Mass343.14
IUPAC Name(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate
SMILESNCCCC[C@H](N)C(=O)O.N[C@@H](CSCC(=O)O)C(=O)O.O
InChIInChI=1S/C6H14N2O2.C5H9NO4S.H2O/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-11-2-4(7)8;/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);1H2/t5-;3-;/m00./s1
InChIKeyQVJUWKMADMJHJZ-PBUQCQDLSA-N
XLogP-2.08
TPSA221.46 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.40
LogP ≤ 5-2.08
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate?
The IUPAC name of (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate (CID 71587532) is (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate.
What is the SMILES notation for (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate?
The canonical SMILES for (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate is NCCCC[C@H](N)C(=O)O.N[C@@H](CSCC(=O)O)C(=O)O.O.
What is the InChIKey of (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate?
The InChIKey is QVJUWKMADMJHJZ-PBUQCQDLSA-N. The full InChI is InChI=1S/C6H14N2O2.C5H9NO4S.H2O/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-11-2-4(7)8;/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);1H2/t5-;3-;/m00./s1.
What are the key properties of (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate?
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate has a molecular weight of 343.40 g/mol, XLogP of -2.08, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate is sourced from PubChem (CID 71587532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).