(2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid

C16H23NO3S — CID 40803038

IUPAC(2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1ccccc1NC(=O)C(C)(C)CC)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-5-12(14(18)19)21-13-10-8-7-9-11(13)17-15(20)16(3,4)6-2/h7-10,12H,5-6H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyPYKXQAKATHEIJD-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.02
Rot. Bonds7

About (2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid

(2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid (PubChem CID 40803038) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid
PubChem CID40803038
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1ccccc1NC(=O)C(C)(C)CC)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-5-12(14(18)19)21-13-10-8-7-9-11(13)17-15(20)16(3,4)6-2/h7-10,12H,5-6H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyPYKXQAKATHEIJD-UHFFFAOYSA-N
XLogP4.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid
CID 40803053
N-[2-(1-hydroxyethyl)phenyl]-2,2-dimethylbutanamide
CID 55103349
N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide
CID 114298325
2,2-dimethyl-N-naphthalen-1-ylbutanamide
CID 59672446
2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid
CID 91880343
N-[2-(aminomethyl)phenyl]-2,2-dimethylbutanamide
CID 63756106
2-(2,2-dimethylbutanoylamino)benzamide
CID 3914045
(2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid
CID 40803024
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63679036
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid (CID 40803038) is (2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid is CCC(Sc1ccccc1NC(=O)C(C)(C)CC)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid?
The InChIKey is PYKXQAKATHEIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-5-12(14(18)19)21-13-10-8-7-9-11(13)17-15(20)16(3,4)6-2/h7-10,12H,5-6H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of (2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid?
(2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid has a molecular weight of 309.43 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 40803038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).