ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride

C26H31ClF3N3O5S — CID 25055307

IUPACethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride
SMILESCCOC(=O)C(C)Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIInChI=1S/C26H30F3N3O5S.ClH/c1-3-36-26(35)15(2)37-19-6-4-16(5-7-19)14-31-24(34)25-32(8-9-38-25)23(33)12-18(30)10-17-11-21(28)22(29)13-20(17)27;/h4-7,11,13,15,18,25H,3,8-10,12,14,30H2,1-2H3,(H,31,34);1H/t15?,18-,25?;/m1./s1
InChIKeyANJOSJVARDZULH-UDGRDPLMSA-N
MW590.06 g/mol
LogP3.33
Rot. Bonds11

About ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride

ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride (PubChem CID 25055307) has the molecular formula C26H31ClF3N3O5S and a molecular weight of 590.06 g/mol. Its IUPAC name is ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride
PubChem CID25055307
Molecular FormulaC26H31ClF3N3O5S
Molecular Weight590.06 g/mol
Exact Mass589.16
IUPAC Nameethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride
SMILESCCOC(=O)C(C)Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIInChI=1S/C26H30F3N3O5S.ClH/c1-3-36-26(35)15(2)37-19-6-4-16(5-7-19)14-31-24(34)25-32(8-9-38-25)23(33)12-18(30)10-17-11-21(28)22(29)13-20(17)27;/h4-7,11,13,15,18,25H,3,8-10,12,14,30H2,1-2H3,(H,31,34);1H/t15?,18-,25?;/m1./s1
InChIKeyANJOSJVARDZULH-UDGRDPLMSA-N
XLogP3.33
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.06
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride?
The IUPAC name of ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride (CID 25055307) is ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride?
The canonical SMILES for ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride is CCOC(=O)C(C)Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl.
What is the InChIKey of ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride?
The InChIKey is ANJOSJVARDZULH-UDGRDPLMSA-N. The full InChI is InChI=1S/C26H30F3N3O5S.ClH/c1-3-36-26(35)15(2)37-19-6-4-16(5-7-19)14-31-24(34)25-32(8-9-38-25)23(33)12-18(30)10-17-11-21(28)22(29)13-20(17)27;/h4-7,11,13,15,18,25H,3,8-10,12,14,30H2,1-2H3,(H,31,34);1H/t15?,18-,25?;/m1./s1.
What are the key properties of ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride?
ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride has a molecular weight of 590.06 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride is sourced from PubChem (CID 25055307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).