(2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid

C16H13NO7S — CID 45376258

IUPAC(2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(OC(=O)c2cccs2)cc1)C(=O)O
InChIInChI=1S/C16H13NO7S/c18-13(15(21)22)17-11(14(19)20)8-9-3-5-10(6-4-9)24-16(23)12-2-1-7-25-12/h1-7,11H,8H2,(H,17,18)(H,19,20)(H,21,22)/t11-/m1/s1
InChIKeyHPJWSWGGOCWGGR-LLVKDONJSA-N
MW363.35 g/mol
LogP1.16
Rot. Bonds6

About (2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid

(2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid (PubChem CID 45376258) has the molecular formula C16H13NO7S and a molecular weight of 363.35 g/mol. Its IUPAC name is (2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid
PubChem CID45376258
Molecular FormulaC16H13NO7S
Molecular Weight363.35 g/mol
Exact Mass363.04
IUPAC Name(2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(OC(=O)c2cccs2)cc1)C(=O)O
InChIInChI=1S/C16H13NO7S/c18-13(15(21)22)17-11(14(19)20)8-9-3-5-10(6-4-9)24-16(23)12-2-1-7-25-12/h1-7,11H,8H2,(H,17,18)(H,19,20)(H,21,22)/t11-/m1/s1
InChIKeyHPJWSWGGOCWGGR-LLVKDONJSA-N
XLogP1.16
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid (CID 45376258) is (2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid is O=C(O)C(=O)N[C@H](Cc1ccc(OC(=O)c2cccs2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid?
The InChIKey is HPJWSWGGOCWGGR-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13NO7S/c18-13(15(21)22)17-11(14(19)20)8-9-3-5-10(6-4-9)24-16(23)12-2-1-7-25-12/h1-7,11H,8H2,(H,17,18)(H,19,20)(H,21,22)/t11-/m1/s1.
What are the key properties of (2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid?
(2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid has a molecular weight of 363.35 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(oxaloamino)-3-[4-(thiophene-2-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 45376258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).