(2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid

C15H16Cl2N2O2S — CID 99779383

IUPAC(2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1nc(-c2cc(Cl)ccc2Cl)cs1)C(=O)O
InChIInChI=1S/C15H16Cl2N2O2S/c1-8(2)14(15(20)21)18-6-13-19-12(7-22-13)10-5-9(16)3-4-11(10)17/h3-5,7-8,14,18H,6H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyLHGLRQNVLMNTCD-CQSZACIVSA-N
MW359.28 g/mol
LogP4.32
Rot. Bonds6

About (2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid

(2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid (PubChem CID 99779383) has the molecular formula C15H16Cl2N2O2S and a molecular weight of 359.28 g/mol. Its IUPAC name is (2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid
PubChem CID99779383
Molecular FormulaC15H16Cl2N2O2S
Molecular Weight359.28 g/mol
Exact Mass358.03
IUPAC Name(2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1nc(-c2cc(Cl)ccc2Cl)cs1)C(=O)O
InChIInChI=1S/C15H16Cl2N2O2S/c1-8(2)14(15(20)21)18-6-13-19-12(7-22-13)10-5-9(16)3-4-11(10)17/h3-5,7-8,14,18H,6H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyLHGLRQNVLMNTCD-CQSZACIVSA-N
XLogP4.32
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid (CID 99779383) is (2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid is CC(C)[C@@H](NCc1nc(-c2cc(Cl)ccc2Cl)cs1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is LHGLRQNVLMNTCD-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2S/c1-8(2)14(15(20)21)18-6-13-19-12(7-22-13)10-5-9(16)3-4-11(10)17/h3-5,7-8,14,18H,6H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid?
(2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 359.28 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 99779383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).