2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid

C12H13NO5S — CID 4969701

IUPAC2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid
SMILESO=C(O)CC(SCC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO5S/c14-10(13-8-4-2-1-3-5-8)7-19-9(12(17)18)6-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyKFWWYZRSCMOOJW-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.29
Rot. Bonds7

About 2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid

2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid (PubChem CID 4969701) has the molecular formula C12H13NO5S and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid
PubChem CID4969701
Molecular FormulaC12H13NO5S
Molecular Weight283.30 g/mol
Exact Mass283.05
IUPAC Name2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid
SMILESO=C(O)CC(SCC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO5S/c14-10(13-8-4-2-1-3-5-8)7-19-9(12(17)18)6-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyKFWWYZRSCMOOJW-UHFFFAOYSA-N
XLogP1.29
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
CID 2650282
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
CID 4969700
(2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid
CID 2219605
methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
CID 124506827
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
(2S)-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbutanedioic acid
CID 7673611
S-(2-anilino-2-oxoethyl) ethanethioate
CID 54462547
(2R)-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-phenylpropanamide
CID 7731462
(2R)-5-anilino-2-methyl-5-oxopentanoic acid
CID 976695
2-benzylsulfanyl-N-phenylacetamide
CID 584914
2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476
2-methoxysulfanyl-N-phenylacetamide
CID 67646949

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid?
The IUPAC name of 2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid (CID 4969701) is 2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid.
What is the SMILES notation for 2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid?
The canonical SMILES for 2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid is O=C(O)CC(SCC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid?
The InChIKey is KFWWYZRSCMOOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c14-10(13-8-4-2-1-3-5-8)7-19-9(12(17)18)6-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid?
2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid has a molecular weight of 283.30 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid is sourced from PubChem (CID 4969701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).