2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid

C16H23NO3S — CID 40803022

IUPAC2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid
SMILESCCC[C@H](C)C(=O)Nc1ccccc1SC(C)(C)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-5-8-11(2)14(18)17-12-9-6-7-10-13(12)21-16(3,4)15(19)20/h6-7,9-11H,5,8H2,1-4H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyPXSVYQZEKROGOB-NSHDSACASA-N
MW309.43 g/mol
LogP4.02
Rot. Bonds7

About 2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid

2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid (PubChem CID 40803022) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid
PubChem CID40803022
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid
SMILESCCC[C@H](C)C(=O)Nc1ccccc1SC(C)(C)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-5-8-11(2)14(18)17-12-9-6-7-10-13(12)21-16(3,4)15(19)20/h6-7,9-11H,5,8H2,1-4H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyPXSVYQZEKROGOB-NSHDSACASA-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-[[(2R)-2-methylpentanoyl]amino]phenyl]sulfanylpentanoic acid
CID 40803024
N-[2-(bromomethyl)phenyl]-2-methylpentanamide
CID 114309617
2-methyl-N-phenylpentanamide
CID 4627801
2-methyl-N-naphthalen-1-ylpentanamide
CID 112762783
N-(2-acetylphenyl)-2-methylpentanamide
CID 43183491
2-methyl-N-[2-[[2-(2-methylundecanoylamino)phenyl]disulfanyl]phenyl]undecanamide
CID 57116569
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
2-[2-(2-methylpentanoylamino)phenoxy]acetic acid
CID 63745685
2-methyl-N-[5-(methylcarbamoylamino)naphthalen-1-yl]pentanamide
CID 145301139
2-methyl-N-(2-pyrrolidin-1-ylphenyl)pentanamide
CID 78792531
2-(2-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 82237250
N-[2-(2-aminoethoxy)phenyl]-2-methylpentanamide
CID 43369579

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid (CID 40803022) is 2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid is CCC[C@H](C)C(=O)Nc1ccccc1SC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid?
The InChIKey is PXSVYQZEKROGOB-NSHDSACASA-N. The full InChI is InChI=1S/C16H23NO3S/c1-5-8-11(2)14(18)17-12-9-6-7-10-13(12)21-16(3,4)15(19)20/h6-7,9-11H,5,8H2,1-4H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of 2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid?
2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic 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 2-methyl-2-[2-[[(2S)-2-methylpentanoyl]amino]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 40803022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).