[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate

C16H18ClN3O3S — CID 131985852

IUPAC[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc(Cl)s1
InChIInChI=1S/C16H18ClN3O3S/c1-16(2,3)12(18)14(22)23-10-7-5-4-6-9(10)13(21)20-15-19-8-11(17)24-15/h4-8,12H,18H2,1-3H3,(H,19,20,21)/t12-/m1/s1
InChIKeyUOXSCWSIQODULA-GFCCVEGCSA-N
MW367.86 g/mol
LogP3.33
Rot. Bonds4

About [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate

[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 131985852) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate
PubChem CID131985852
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc(Cl)s1
InChIInChI=1S/C16H18ClN3O3S/c1-16(2,3)12(18)14(22)23-10-7-5-4-6-9(10)13(21)20-15-19-8-11(17)24-15/h4-8,12H,18H2,1-3H3,(H,19,20,21)/t12-/m1/s1
InChIKeyUOXSCWSIQODULA-GFCCVEGCSA-N
XLogP3.33
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate?
The IUPAC name of [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate (CID 131985852) is [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate.
What is the SMILES notation for [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate?
The canonical SMILES for [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate is CC(C)(C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc(Cl)s1.
What is the InChIKey of [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate?
The InChIKey is UOXSCWSIQODULA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-16(2,3)12(18)14(22)23-10-7-5-4-6-9(10)13(21)20-15-19-8-11(17)24-15/h4-8,12H,18H2,1-3H3,(H,19,20,21)/t12-/m1/s1.
What are the key properties of [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate?
[2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 367.86 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 131985852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).