(2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid

C14H19NO3S — CID 2219605

IUPAC(2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid
SMILESCCCC[C@@H](SCC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-2-3-9-12(14(17)18)19-10-13(16)15-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyGXSMEPCIJUICJS-GFCCVEGCSA-N
MW281.38 g/mol
LogP3.00
Rot. Bonds8

About (2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid

(2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid (PubChem CID 2219605) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid
PubChem CID2219605
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid
SMILESCCCC[C@@H](SCC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-2-3-9-12(14(17)18)19-10-13(16)15-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyGXSMEPCIJUICJS-GFCCVEGCSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid
CID 4969701
3-pentyl-N-phenylnonanamide
CID 155185761
methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
CID 124506827
N-phenylpentacosanamide
CID 19025260
(2R)-5-anilino-2-methyl-5-oxopentanoic acid
CID 976695
5-anilino-2-methyl-5-oxopentanoic acid
CID 2950289
N-phenylheptatetracontanamide
CID 150503307
(2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
CID 2650282
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
CID 4969700
2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid
CID 103287989
4-amino-N-phenyldodecanamide
CID 154099763
4-[[2-[(1S)-1-phenylethyl]sulfanylacetyl]amino]benzamide
CID 7509866

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid?
The IUPAC name of (2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid (CID 2219605) is (2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid.
What is the SMILES notation for (2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid?
The canonical SMILES for (2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid is CCCC[C@@H](SCC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid?
The InChIKey is GXSMEPCIJUICJS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-3-9-12(14(17)18)19-10-13(16)15-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid?
(2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid has a molecular weight of 281.38 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid is sourced from PubChem (CID 2219605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).