(2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid

C14H16N2O2S — CID 122038564

IUPAC(2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid
SMILESCCc1cnc(CN[C@H](C(=O)O)c2ccccc2)s1
InChIInChI=1S/C14H16N2O2S/c1-2-11-8-15-12(19-11)9-16-13(14(17)18)10-6-4-3-5-7-10/h3-8,13,16H,2,9H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyVCJHIHLPCIWCAN-ZDUSSCGKSA-N
MW276.36 g/mol
LogP2.62
Rot. Bonds6

About (2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid

(2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid (PubChem CID 122038564) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid
PubChem CID122038564
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid
SMILESCCc1cnc(CN[C@H](C(=O)O)c2ccccc2)s1
InChIInChI=1S/C14H16N2O2S/c1-2-11-8-15-12(19-11)9-16-13(14(17)18)10-6-4-3-5-7-10/h3-8,13,16H,2,9H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyVCJHIHLPCIWCAN-ZDUSSCGKSA-N
XLogP2.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-phenylacetamide
CID 103814835
2-[(2-ethylphenyl)methylamino]-2-phenylacetic acid
CID 62392789
2-amino-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 120597319
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-phenylacetic acid
CID 106373563
2-[(3-ethyl-2-pyridinyl)methylamino]-2-phenylacetic acid
CID 103261743
(2R)-2-phenyl-2-[(2-thiophen-3-yl-1,3-thiazol-5-yl)methylamino]acetic acid
CID 166226959
2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119186969
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(3-fluorophenyl)propan-1-amine
CID 102612860
1-(3-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 103717175
1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111516890
1-(4-bromophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 103787159
2-bromo-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]benzamide
CID 103709233

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid (CID 122038564) is (2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid is CCc1cnc(CN[C@H](C(=O)O)c2ccccc2)s1.
What is the InChIKey of (2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid?
The InChIKey is VCJHIHLPCIWCAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-11-8-15-12(19-11)9-16-13(14(17)18)10-6-4-3-5-7-10/h3-8,13,16H,2,9H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid?
(2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid has a molecular weight of 276.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid is sourced from PubChem (CID 122038564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).