(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid

C15H19NO8S — CID 45376645

IUPAC(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid
SMILESCCCCS(=O)(=O)Oc1ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H19NO8S/c1-2-3-8-25(22,23)24-11-6-4-10(5-7-11)9-12(14(18)19)16-13(17)15(20)21/h4-7,12H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeySFYNYZQGTBBHME-GFCCVEGCSA-N
MW373.38 g/mol
LogP0.39
Rot. Bonds9

About (2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid

(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid (PubChem CID 45376645) has the molecular formula C15H19NO8S and a molecular weight of 373.38 g/mol. Its IUPAC name is (2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid
PubChem CID45376645
Molecular FormulaC15H19NO8S
Molecular Weight373.38 g/mol
Exact Mass373.08
IUPAC Name(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid
SMILESCCCCS(=O)(=O)Oc1ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H19NO8S/c1-2-3-8-25(22,23)24-11-6-4-10(5-7-11)9-12(14(18)19)16-13(17)15(20)21/h4-7,12H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeySFYNYZQGTBBHME-GFCCVEGCSA-N
XLogP0.39
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid
CID 138111077
(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 45377462
3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 75112507
(2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid
CID 118391030
(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
CID 45376260
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
(2S)-2-(butylsulfonylamino)-3-[4-(4-cyanobutoxy)phenyl]propanoic acid
CID 150910857
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
CID 54102371
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45377045
3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid
CID 56681515
(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid
CID 53322243

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid (CID 45376645) is (2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid is CCCCS(=O)(=O)Oc1ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid?
The InChIKey is SFYNYZQGTBBHME-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19NO8S/c1-2-3-8-25(22,23)24-11-6-4-10(5-7-11)9-12(14(18)19)16-13(17)15(20)21/h4-7,12H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid?
(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid has a molecular weight of 373.38 g/mol, XLogP of 0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 45376645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).