2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid

C14H19NO4S — CID 119223994

IUPAC2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
SMILESCCC(NC(=O)C(C)Oc1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-4-12(14(17)18)15-13(16)9(2)19-10-5-7-11(20-3)8-6-10/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOZGYIQQQRRXVCN-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.16
Rot. Bonds7

About 2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid

2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid (PubChem CID 119223994) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
PubChem CID119223994
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
SMILESCCC(NC(=O)C(C)Oc1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-4-12(14(17)18)15-13(16)9(2)19-10-5-7-11(20-3)8-6-10/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOZGYIQQQRRXVCN-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylphenoxy)propanoylamino]butanoic acid
CID 43387334
3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid
CID 110189852
(2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid
CID 120694625
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436
2-[2-(4-methylphenoxy)propanoylamino]pentanoic acid
CID 43630623
4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
CID 43091787
2-(4-fluorophenoxy)-N-pentan-3-ylpropanamide
CID 53282042
N-cyclopropyl-2-(4-methylsulfanylphenoxy)propanamide
CID 78760023
2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
CID 119242397
N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide
CID 119569465
2-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119224224
(2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823311

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid?
The IUPAC name of 2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid (CID 119223994) is 2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid?
The canonical SMILES for 2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid is CCC(NC(=O)C(C)Oc1ccc(SC)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid?
The InChIKey is OZGYIQQQRRXVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-12(14(17)18)15-13(16)9(2)19-10-5-7-11(20-3)8-6-10/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid?
2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 119223994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).