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

C25H29ClF3N3O5S — CID 25054556

IUPAC2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride
SMILESCC(C)(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIInChI=1S/C25H28F3N3O5S.ClH/c1-25(2,24(34)35)36-17-5-3-14(4-6-17)13-30-22(33)23-31(7-8-37-23)21(32)11-16(29)9-15-10-19(27)20(28)12-18(15)26;/h3-6,10,12,16,23H,7-9,11,13,29H2,1-2H3,(H,30,33)(H,34,35);1H/t16-,23?;/m1./s1
InChIKeyNNCLQAWPULZMKY-IUCRNYMKSA-N
MW576.04 g/mol
LogP3.25
Rot. Bonds10

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

2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride (PubChem CID 25054556) has the molecular formula C25H29ClF3N3O5S and a molecular weight of 576.04 g/mol. Its IUPAC name is 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride
PubChem CID25054556
Molecular FormulaC25H29ClF3N3O5S
Molecular Weight576.04 g/mol
Exact Mass575.15
IUPAC Name2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride
SMILESCC(C)(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIInChI=1S/C25H28F3N3O5S.ClH/c1-25(2,24(34)35)36-17-5-3-14(4-6-17)13-30-22(33)23-31(7-8-37-23)21(32)11-16(29)9-15-10-19(27)20(28)12-18(15)26;/h3-6,10,12,16,23H,7-9,11,13,29H2,1-2H3,(H,30,33)(H,34,35);1H/t16-,23?;/m1./s1
InChIKeyNNCLQAWPULZMKY-IUCRNYMKSA-N
XLogP3.25
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.04
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride?
The IUPAC name of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride (CID 25054556) is 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride?
The canonical SMILES for 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride is CC(C)(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl.
What is the InChIKey of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride?
The InChIKey is NNCLQAWPULZMKY-IUCRNYMKSA-N. The full InChI is InChI=1S/C25H28F3N3O5S.ClH/c1-25(2,24(34)35)36-17-5-3-14(4-6-17)13-30-22(33)23-31(7-8-37-23)21(32)11-16(29)9-15-10-19(27)20(28)12-18(15)26;/h3-6,10,12,16,23H,7-9,11,13,29H2,1-2H3,(H,30,33)(H,34,35);1H/t16-,23?;/m1./s1.
What are the key properties of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride?
2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride has a molecular weight of 576.04 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 25054556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).