(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid

C19H19NO8S — CID 45377462

IUPAC(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
SMILESCc1cc(C)cc(S(=O)(=O)Oc2ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C19H19NO8S/c1-11-7-12(2)9-15(8-11)29(26,27)28-14-5-3-13(4-6-14)10-16(18(22)23)20-17(21)19(24)25/h3-9,16H,10H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)/t16-/m1/s1
InChIKeyKIDRJXJPGYFXJK-MRXNPFEDSA-N
MW421.43 g/mol
LogP1.27
Rot. Bonds7

About (2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid

(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid (PubChem CID 45377462) has the molecular formula C19H19NO8S and a molecular weight of 421.43 g/mol. Its IUPAC name is (2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
PubChem CID45377462
Molecular FormulaC19H19NO8S
Molecular Weight421.43 g/mol
Exact Mass421.08
IUPAC Name(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
SMILESCc1cc(C)cc(S(=O)(=O)Oc2ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C19H19NO8S/c1-11-7-12(2)9-15(8-11)29(26,27)28-14-5-3-13(4-6-14)10-16(18(22)23)20-17(21)19(24)25/h3-9,16H,10H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)/t16-/m1/s1
InChIKeyKIDRJXJPGYFXJK-MRXNPFEDSA-N
XLogP1.27
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.27
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

3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 75112507
(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid
CID 45376645
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
CID 45377600
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid
CID 57011030
2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 77250264
(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
CID 45376260
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid
CID 162418962
(2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45376783
(3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 10168884
3-[4-(cyclohexanecarbonyloxy)phenyl]-2-(oxaloamino)propanoic acid
CID 56681515

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid (CID 45377462) is (2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid is Cc1cc(C)cc(S(=O)(=O)Oc2ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc2)c1.
What is the InChIKey of (2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid?
The InChIKey is KIDRJXJPGYFXJK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19NO8S/c1-11-7-12(2)9-15(8-11)29(26,27)28-14-5-3-13(4-6-14)10-16(18(22)23)20-17(21)19(24)25/h3-9,16H,10H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid?
(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid has a molecular weight of 421.43 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 45377462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).