(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid

C16H22FN3O3S — CID 167115977

IUPAC(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid
SMILESCC(C)C1SNCC1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C16H22FN3O3S/c1-8(2)14-12(6-20-24-14)9-3-10(5-11(17)4-9)15(21)19-7-13(18)16(22)23/h3-5,8,12-14,20H,6-7,18H2,1-2H3,(H,19,21)(H,22,23)/t12?,13-,14?/m1/s1
InChIKeyBXQVULDJEBELCT-ROKHWSDSSA-N
MW355.44 g/mol
LogP1.33
Rot. Bonds6

About (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid

(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid (PubChem CID 167115977) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid
PubChem CID167115977
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid
SMILESCC(C)C1SNCC1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C16H22FN3O3S/c1-8(2)14-12(6-20-24-14)9-3-10(5-11(17)4-9)15(21)19-7-13(18)16(22)23/h3-5,8,12-14,20H,6-7,18H2,1-2H3,(H,19,21)(H,22,23)/t12?,13-,14?/m1/s1
InChIKeyBXQVULDJEBELCT-ROKHWSDSSA-N
XLogP1.33
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527298
(2R)-2-amino-3-[[3-fluoro-5-(1-methylcyclopropyl)benzoyl]amino]propanoic acid
CID 164527590
methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate
CID 164526937
(2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526841
(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527264
2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527008
(2R)-2-amino-3-[[3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526780
2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527255
(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid
CID 164527065
2-amino-3-[(4-methylbenzoyl)amino]propanoic acid
CID 69303250
N-(2-aminopentyl)-3,5-difluorobenzamide
CID 115737672
3-[(3,5-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107464

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid (CID 167115977) is (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid is CC(C)C1SNCC1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1.
What is the InChIKey of (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid?
The InChIKey is BXQVULDJEBELCT-ROKHWSDSSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-8(2)14-12(6-20-24-14)9-3-10(5-11(17)4-9)15(21)19-7-13(18)16(22)23/h3-5,8,12-14,20H,6-7,18H2,1-2H3,(H,19,21)(H,22,23)/t12?,13-,14?/m1/s1.
What are the key properties of (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid?
(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid has a molecular weight of 355.44 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 167115977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).