(4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid

C23H46N2O2S — CID 146279061

IUPAC(4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNCC1N[C@H](C(=O)O)CS1
InChIInChI=1S/C23H46N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-22-25-21(20-28-22)23(26)27/h21-22,24-25H,2-20H2,1H3,(H,26,27)/t21-,22?/m0/s1
InChIKeyUFVKZKWMYBQUCR-HMTLIYDFSA-N
MW414.70 g/mol
LogP5.95
Rot. Bonds20

About (4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 146279061) has the molecular formula C23H46N2O2S and a molecular weight of 414.70 g/mol. Its IUPAC name is (4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID146279061
Molecular FormulaC23H46N2O2S
Molecular Weight414.70 g/mol
Exact Mass414.33
IUPAC Name(4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNCC1N[C@H](C(=O)O)CS1
InChIInChI=1S/C23H46N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-22-25-21(20-28-22)23(26)27/h21-22,24-25H,2-20H2,1H3,(H,26,27)/t21-,22?/m0/s1
InChIKeyUFVKZKWMYBQUCR-HMTLIYDFSA-N
XLogP5.95
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-2-heptyl-1,3-thiazolidine-4-carboxylic acid
CID 97292543
2-butyl-1,3-thiazolidine-4-carboxylic acid
CID 3132640
2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
CID 80500452
(4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 146279068
(4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 44586638
2-[2-(diethylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
CID 80500835
2-dodecyl-1,3-thiazinane-4-carboxylic acid
CID 11782043
2-hexyl-1,3-thiazinane-4-carboxylic acid
CID 60919531
2-[2-(tert-butylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
CID 80500725
N-(azetidin-3-ylmethyl)hexan-1-amine
CID 175786912
(2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 93078392
carbonic acid;N-hexylhexan-1-amine
CID 174995198

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid (CID 146279061) is (4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid is CCCCCCCCCCCCCCCCCCNCC1N[C@H](C(=O)O)CS1.
What is the InChIKey of (4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UFVKZKWMYBQUCR-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H46N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-22-25-21(20-28-22)23(26)27/h21-22,24-25H,2-20H2,1H3,(H,26,27)/t21-,22?/m0/s1.
What are the key properties of (4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 414.70 g/mol, XLogP of 5.95, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 146279061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).