3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C14H19NO3S — CID 93262615

IUPAC3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1ccccc1[C@H](C)NC(=O)CSCCC(=O)O
InChIInChI=1S/C14H19NO3S/c1-10-5-3-4-6-12(10)11(2)15-13(16)9-19-8-7-14(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeySHYZOWUPCXVBCD-NSHDSACASA-N
MW281.38 g/mol
LogP2.38
Rot. Bonds7

About 3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 93262615) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID93262615
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1ccccc1[C@H](C)NC(=O)CSCCC(=O)O
InChIInChI=1S/C14H19NO3S/c1-10-5-3-4-6-12(10)11(2)15-13(16)9-19-8-7-14(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeySHYZOWUPCXVBCD-NSHDSACASA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid
CID 43473634
3-amino-N-[(1S)-1-(2-methylphenyl)ethyl]propanamide
CID 81380300
N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
CID 59082083
3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
CID 81374930
N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide
CID 18071549
2-(4-hydroxybutan-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 66135892
2-[methyl-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 43442483
3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid
CID 81373369
3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene
CID 70572078
3-[1-(2-methylphenyl)ethylamino]propanoic acid
CID 43087225
3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 25476341

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 93262615) is 3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid is Cc1ccccc1[C@H](C)NC(=O)CSCCC(=O)O.
What is the InChIKey of 3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is SHYZOWUPCXVBCD-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-5-3-4-6-12(10)11(2)15-13(16)9-19-8-7-14(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 93262615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).