3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C14H19NO3S — CID 43238287

IUPAC3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(c1ccccc1)N(C)C(=O)CSCCC(=O)O
InChIInChI=1S/C14H19NO3S/c1-11(12-6-4-3-5-7-12)15(2)13(16)10-19-9-8-14(17)18/h3-7,11H,8-10H2,1-2H3,(H,17,18)
InChIKeyONNININJONVASU-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.41
Rot. Bonds7

About 3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43238287) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43238287
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(c1ccccc1)N(C)C(=O)CSCCC(=O)O
InChIInChI=1S/C14H19NO3S/c1-11(12-6-4-3-5-7-12)15(2)13(16)10-19-9-8-14(17)18/h3-7,11H,8-10H2,1-2H3,(H,17,18)
InChIKeyONNININJONVASU-UHFFFAOYSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466353
2-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238276
2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid
CID 113219837
N-methyl-2-[[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]acetamide
CID 8772476
methyl(1-phenylethyl)carbamic acid
CID 67062794
2-methyl-4-[methyl(1-phenylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43579990
2-[methyl-[2-(2-phenylethylsulfanyl)acetyl]amino]propanoic acid
CID 62626571
4-amino-N,3-dimethyl-N-(1-phenylethyl)butanamide
CID 81087355
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 43249826
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-N-(1-phenylethyl)acetamide
CID 17403508
2-(4-hydroxyphenyl)-N-methyl-N-(1-phenylethyl)acetamide
CID 78809223

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43238287) is 3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC(c1ccccc1)N(C)C(=O)CSCCC(=O)O.
What is the InChIKey of 3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is ONNININJONVASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11(12-6-4-3-5-7-12)15(2)13(16)10-19-9-8-14(17)18/h3-7,11H,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(1-phenylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43238287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).