2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid

C14H19NO3S — CID 55123434

IUPAC2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)CSc1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-15(14(2,3)13(17)18)12(16)10-19-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,17,18)
InChIKeyCTSJYTVTLLGJJP-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.49
Rot. Bonds6

About 2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid

2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid (PubChem CID 55123434) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid
PubChem CID55123434
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)CSc1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-15(14(2,3)13(17)18)12(16)10-19-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,17,18)
InChIKeyCTSJYTVTLLGJJP-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid
CID 62819830
N-tert-butyl-N-ethyl-2-(4-methylphenyl)sulfanylacetamide
CID 39074949
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439
2-[[(2S)-2-amino-2-phenylacetyl]-ethylamino]-2-methylpropanoic acid
CID 104897827
2-[ethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 62819300
N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
N-ethyl-N-(2-methylprop-2-enyl)-2-phenylsulfanylacetamide
CID 78762330
N-ethyl-N-(3-hydroxypropyl)-2-phenylsulfanylacetamide
CID 113339399
2-[ethyl-[ethyl(phenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62820744
2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79228537
3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
CID 62822273
2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 62818488

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid (CID 55123434) is 2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid is CCN(C(=O)CSc1ccccc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid?
The InChIKey is CTSJYTVTLLGJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-15(14(2,3)13(17)18)12(16)10-19-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,17,18).
What are the key properties of 2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid?
2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 55123434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).