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

C19H25ClF3N3O4S — CID 67055194

IUPAC2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(NC(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)O.Cl
InChIInChI=1S/C19H24F3N3O4S.ClH/c1-9(2)16(19(28)29)24-17(27)18-25(3-4-30-18)15(26)7-11(23)5-10-6-13(21)14(22)8-12(10)20;/h6,8-9,11,16,18H,3-5,7,23H2,1-2H3,(H,24,27)(H,28,29);1H/t11-,16?,18?;/m1./s1
InChIKeyKOEMFSHQHZSGPS-FVIAXVFXSA-N
MW483.94 g/mol
LogP1.91
Rot. Bonds8

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

2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride (PubChem CID 67055194) has the molecular formula C19H25ClF3N3O4S and a molecular weight of 483.94 g/mol. Its IUPAC name is 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
PubChem CID67055194
Molecular FormulaC19H25ClF3N3O4S
Molecular Weight483.94 g/mol
Exact Mass483.12
IUPAC Name2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(NC(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)O.Cl
InChIInChI=1S/C19H24F3N3O4S.ClH/c1-9(2)16(19(28)29)24-17(27)18-25(3-4-30-18)15(26)7-11(23)5-10-6-13(21)14(22)8-12(10)20;/h6,8-9,11,16,18H,3-5,7,23H2,1-2H3,(H,24,27)(H,28,29);1H/t11-,16?,18?;/m1./s1
InChIKeyKOEMFSHQHZSGPS-FVIAXVFXSA-N
XLogP1.91
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride?
The IUPAC name of 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride (CID 67055194) is 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride is CC(C)C(NC(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)O.Cl.
What is the InChIKey of 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride?
The InChIKey is KOEMFSHQHZSGPS-FVIAXVFXSA-N. The full InChI is InChI=1S/C19H24F3N3O4S.ClH/c1-9(2)16(19(28)29)24-17(27)18-25(3-4-30-18)15(26)7-11(23)5-10-6-13(21)14(22)8-12(10)20;/h6,8-9,11,16,18H,3-5,7,23H2,1-2H3,(H,24,27)(H,28,29);1H/t11-,16?,18?;/m1./s1.
What are the key properties of 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride?
2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride has a molecular weight of 483.94 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 67055194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).