(2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid

C15H19F2NO5S — CID 119363039

IUPAC(2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)C(=O)O
InChIInChI=1S/C15H19F2NO5S/c1-9(2)7-12(14(20)21)18-13(19)8-10-3-5-11(6-4-10)24(22,23)15(16)17/h3-6,9,12,15H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyCHHSMUKLAYLXHB-GFCCVEGCSA-N
MW363.38 g/mol
LogP1.84
Rot. Bonds8

About (2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid

(2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 119363039) has the molecular formula C15H19F2NO5S and a molecular weight of 363.38 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid
PubChem CID119363039
Molecular FormulaC15H19F2NO5S
Molecular Weight363.38 g/mol
Exact Mass363.10
IUPAC Name(2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)C(=O)O
InChIInChI=1S/C15H19F2NO5S/c1-9(2)7-12(14(20)21)18-13(19)8-10-3-5-11(6-4-10)24(22,23)15(16)17/h3-6,9,12,15H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyCHHSMUKLAYLXHB-GFCCVEGCSA-N
XLogP1.84
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]acetic acid
CID 119349957
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid
CID 119223415
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119361436
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
CID 119363512
4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid
CID 119352372
(2R)-4-methyl-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119363288

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid (CID 119363039) is (2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is CHHSMUKLAYLXHB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19F2NO5S/c1-9(2)7-12(14(20)21)18-13(19)8-10-3-5-11(6-4-10)24(22,23)15(16)17/h3-6,9,12,15H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid?
(2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 363.38 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119363039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).