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

C11H23N3O6S — CID 6452154

IUPAC(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid
SMILESNCCCC[C@H](N)C(=O)O.N[C@@H](CSCC(=O)O)C(=O)O
InChIInChI=1S/C6H14N2O2.C5H9NO4S/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)/t5-;3-/m00/s1
InChIKeySAGXGPWVLUSDSQ-RVZXSAGBSA-N
MW325.39 g/mol
LogP-1.26
Rot. Bonds10

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

(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 6452154) has the molecular formula C11H23N3O6S and a molecular weight of 325.39 g/mol. Its IUPAC name is (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid
PubChem CID6452154
Molecular FormulaC11H23N3O6S
Molecular Weight325.39 g/mol
Exact Mass325.13
IUPAC Name(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid
SMILESNCCCC[C@H](N)C(=O)O.N[C@@H](CSCC(=O)O)C(=O)O
InChIInChI=1S/C6H14N2O2.C5H9NO4S/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)/t5-;3-/m00/s1
InChIKeySAGXGPWVLUSDSQ-RVZXSAGBSA-N
XLogP-1.26
TPSA189.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.39
LogP ≤ 5-1.26
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?
The IUPAC name of (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid (CID 6452154) is (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid?
The canonical SMILES for (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid is NCCCC[C@H](N)C(=O)O.N[C@@H](CSCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid?
The InChIKey is SAGXGPWVLUSDSQ-RVZXSAGBSA-N. The full InChI is InChI=1S/C6H14N2O2.C5H9NO4S/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)/t5-;3-/m00/s1.
What are the key properties of (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid?
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 325.39 g/mol, XLogP of -1.26, 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 is sourced from PubChem (CID 6452154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).