(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid

C14H19NO6S — CID 119237843

IUPAC(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C14H19NO6S/c1-10(14(17)18)15-13(16)4-3-9-21-11-5-7-12(8-6-11)22(2,19)20/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyNQKGGZQGKNKEHT-JTQLQIEISA-N
MW329.37 g/mol
LogP0.84
Rot. Bonds8

About (2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid

(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid (PubChem CID 119237843) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is (2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
PubChem CID119237843
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C14H19NO6S/c1-10(14(17)18)15-13(16)4-3-9-21-11-5-7-12(8-6-11)22(2,19)20/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyNQKGGZQGKNKEHT-JTQLQIEISA-N
XLogP0.84
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 94813249
2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
CID 43355187
N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 95149631
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534
methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate
CID 97251004
N-benzyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096243
methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 60638192
(2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119238344
methyl 2-[4-(4-fluorophenoxy)butanoylamino]propanoate
CID 60724668
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 119198017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid (CID 119237843) is (2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid is C[C@H](NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid?
The InChIKey is NQKGGZQGKNKEHT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19NO6S/c1-10(14(17)18)15-13(16)4-3-9-21-11-5-7-12(8-6-11)22(2,19)20/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid?
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid has a molecular weight of 329.37 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid is sourced from PubChem (CID 119237843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).