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

C24H27ClF3N3O5S — CID 53321544

IUPAC2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoic acid;hydrochloride
SMILESCC(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIInChI=1S/C24H26F3N3O5S.ClH/c1-13(24(33)34)35-17-4-2-14(3-5-17)12-29-22(32)23-30(6-7-36-23)21(31)10-16(28)8-15-9-19(26)20(27)11-18(15)25;/h2-5,9,11,13,16,23H,6-8,10,12,28H2,1H3,(H,29,32)(H,33,34);1H/t13?,16-,23?;/m1./s1
InChIKeyKOLCMUBQCVGSJB-YDIZIPNRSA-N
MW562.01 g/mol
LogP2.86
Rot. Bonds10

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

2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoic acid;hydrochloride (PubChem CID 53321544) has the molecular formula C24H27ClF3N3O5S and a molecular weight of 562.01 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]propanoic 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]propanoic acid;hydrochloride
PubChem CID53321544
Molecular FormulaC24H27ClF3N3O5S
Molecular Weight562.01 g/mol
Exact Mass561.13
IUPAC Name2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoic acid;hydrochloride
SMILESCC(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIInChI=1S/C24H26F3N3O5S.ClH/c1-13(24(33)34)35-17-4-2-14(3-5-17)12-29-22(32)23-30(6-7-36-23)21(31)10-16(28)8-15-9-19(26)20(27)11-18(15)25;/h2-5,9,11,13,16,23H,6-8,10,12,28H2,1H3,(H,29,32)(H,33,34);1H/t13?,16-,23?;/m1./s1
InChIKeyKOLCMUBQCVGSJB-YDIZIPNRSA-N
XLogP2.86
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.01
LogP ≤ 52.86
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]propanoic 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]propanoic 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]propanoic acid;hydrochloride (CID 53321544) is 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoic 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]propanoic 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]propanoic acid;hydrochloride is CC(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]propanoic acid;hydrochloride?
The InChIKey is KOLCMUBQCVGSJB-YDIZIPNRSA-N. The full InChI is InChI=1S/C24H26F3N3O5S.ClH/c1-13(24(33)34)35-17-4-2-14(3-5-17)12-29-22(32)23-30(6-7-36-23)21(31)10-16(28)8-15-9-19(26)20(27)11-18(15)25;/h2-5,9,11,13,16,23H,6-8,10,12,28H2,1H3,(H,29,32)(H,33,34);1H/t13?,16-,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]propanoic acid;hydrochloride?
2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoic acid;hydrochloride has a molecular weight of 562.01 g/mol, XLogP of 2.86, 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]propanoic acid;hydrochloride is sourced from PubChem (CID 53321544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).