(2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid

C18H33N3O5S — CID 70403375

IUPAC(2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(C(=O)N2CCSC2)C1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C12H19NO3S.C6H14N2O2/c1-8-2-3-9(12(15)16)10(6-8)11(14)13-4-5-17-7-13;7-4-2-1-3-5(8)6(9)10/h8-10H,2-7H2,1H3,(H,15,16);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyUPFOTVAKXPUACH-ZSCHJXSPSA-N
MW403.55 g/mol
LogP1.18
Rot. Bonds7

About (2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid

(2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 70403375) has the molecular formula C18H33N3O5S and a molecular weight of 403.55 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID70403375
Molecular FormulaC18H33N3O5S
Molecular Weight403.55 g/mol
Exact Mass403.21
IUPAC Name(2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(C(=O)N2CCSC2)C1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C12H19NO3S.C6H14N2O2/c1-8-2-3-9(12(15)16)10(6-8)11(14)13-4-5-17-7-13;7-4-2-1-3-5(8)6(9)10/h8-10H,2-7H2,1H3,(H,15,16);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyUPFOTVAKXPUACH-ZSCHJXSPSA-N
XLogP1.18
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid (CID 70403375) is (2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(C(=O)N2CCSC2)C1.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is UPFOTVAKXPUACH-ZSCHJXSPSA-N. The full InChI is InChI=1S/C12H19NO3S.C6H14N2O2/c1-8-2-3-9(12(15)16)10(6-8)11(14)13-4-5-17-7-13;7-4-2-1-3-5(8)6(9)10/h8-10H,2-7H2,1H3,(H,15,16);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid?
(2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 403.55 g/mol, XLogP of 1.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;4-methyl-2-(1,3-thiazolidine-3-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70403375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).