(2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid

C15H18N2O2S — CID 120510586

IUPAC(2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1cnc(-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C15H18N2O2S/c1-10(2)13(15(18)19)16-8-12-9-17-14(20-12)11-6-4-3-5-7-11/h3-7,9-10,13,16H,8H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyRCIJBUIKNWBLJK-ZDUSSCGKSA-N
MW290.39 g/mol
LogP3.01
Rot. Bonds6

About (2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid

(2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid (PubChem CID 120510586) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid
PubChem CID120510586
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name(2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1cnc(-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C15H18N2O2S/c1-10(2)13(15(18)19)16-8-12-9-17-14(20-12)11-6-4-3-5-7-11/h3-7,9-10,13,16H,8H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyRCIJBUIKNWBLJK-ZDUSSCGKSA-N
XLogP3.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid (CID 120510586) is (2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid is CC(C)[C@H](NCc1cnc(-c2ccccc2)s1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid?
The InChIKey is RCIJBUIKNWBLJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10(2)13(15(18)19)16-8-12-9-17-14(20-12)11-6-4-3-5-7-11/h3-7,9-10,13,16H,8H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid?
(2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid has a molecular weight of 290.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid is sourced from PubChem (CID 120510586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).