(2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid

C16H23NO3S — CID 40803053

IUPAC(2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1ccccc1NC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-5-12(15(19)20)21-13-9-7-6-8-11(13)17-14(18)10-16(2,3)4/h6-9,12H,5,10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyYZQXHVCBOSGZRW-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.02
Rot. Bonds6

About (2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid

(2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid (PubChem CID 40803053) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid
PubChem CID40803053
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1ccccc1NC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-5-12(15(19)20)21-13-9-7-6-8-11(13)17-14(18)10-16(2,3)4/h6-9,12H,5,10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyYZQXHVCBOSGZRW-UHFFFAOYSA-N
XLogP4.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid
CID 40803038
N-[2-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 52896199
N-[2-[(2S)-butan-2-yl]phenyl]-3,3-dimethylbutanamide
CID 94840429
N-[2-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 60653327
2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid
CID 91880343
(2S)-2-[2-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid
CID 40803024
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
N-[2-[1-(ethylamino)ethyl]phenyl]-3,3-dimethylbutanamide
CID 43508002
2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide
CID 18907475
2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid
CID 60933601
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907450
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid (CID 40803053) is (2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid is CCC(Sc1ccccc1NC(=O)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid?
The InChIKey is YZQXHVCBOSGZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-5-12(15(19)20)21-13-9-7-6-8-11(13)17-14(18)10-16(2,3)4/h6-9,12H,5,10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of (2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid?
(2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid has a molecular weight of 309.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 40803053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).