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

C30H52N2O3S — CID 146279068

IUPAC(4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNCCOc1ccc(C2N[C@H](C(=O)O)CS2)cc1
InChIInChI=1S/C30H52N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-23-24-35-27-20-18-26(19-21-27)29-32-28(25-36-29)30(33)34/h18-21,28-29,31-32H,2-17,22-25H2,1H3,(H,33,34)/t28-,29?/m0/s1
InChIKeyBSZCCMOQXPNALM-XLTVJXRZSA-N
MW520.82 g/mol
LogP7.70
Rot. Bonds23

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

(4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 146279068) has the molecular formula C30H52N2O3S and a molecular weight of 520.82 g/mol. Its IUPAC name is (4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID146279068
Molecular FormulaC30H52N2O3S
Molecular Weight520.82 g/mol
Exact Mass520.37
IUPAC Name(4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNCCOc1ccc(C2N[C@H](C(=O)O)CS2)cc1
InChIInChI=1S/C30H52N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-23-24-35-27-20-18-26(19-21-27)29-32-28(25-36-29)30(33)34/h18-21,28-29,31-32H,2-17,22-25H2,1H3,(H,33,34)/t28-,29?/m0/s1
InChIKeyBSZCCMOQXPNALM-XLTVJXRZSA-N
XLogP7.70
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.82
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 69170877
(2S,4S)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728198
(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997
(4R)-2-(4-ethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 61146631
(2R)-2-[4-[2-[ethyl(pyridin-2-yl)amino]ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 25072171
(4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 146279061
(2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7018530
(2S,4R)-2-(3,4-diethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 703230
(4R)-2-(4-acetamidophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 11242572
(2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 11087152
(2R,4R)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1273319
2-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 19577907

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 146279068) is (4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid is CCCCCCCCCCCCCCCCCCNCCOc1ccc(C2N[C@H](C(=O)O)CS2)cc1.
What is the InChIKey of (4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BSZCCMOQXPNALM-XLTVJXRZSA-N. The full InChI is InChI=1S/C30H52N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-23-24-35-27-20-18-26(19-21-27)29-32-28(25-36-29)30(33)34/h18-21,28-29,31-32H,2-17,22-25H2,1H3,(H,33,34)/t28-,29?/m0/s1.
What are the key properties of (4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 520.82 g/mol, XLogP of 7.70, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 146279068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).