2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid

C15H19F2NO3 — CID 119955243

IUPAC2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCc1cccc(F)c1F
InChIInChI=1S/C15H19F2NO3/c1-3-10(2)18(9-14(20)21)13(19)8-7-11-5-4-6-12(16)15(11)17/h4-6,10H,3,7-9H2,1-2H3,(H,20,21)
InChIKeyFIGCOXZTYGRVAF-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.61
Rot. Bonds7

About 2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid

2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid (PubChem CID 119955243) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid
PubChem CID119955243
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCc1cccc(F)c1F
InChIInChI=1S/C15H19F2NO3/c1-3-10(2)18(9-14(20)21)13(19)8-7-11-5-4-6-12(16)15(11)17/h4-6,10H,3,7-9H2,1-2H3,(H,20,21)
InChIKeyFIGCOXZTYGRVAF-UHFFFAOYSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butan-2-yl-[3-(2,5-difluorophenyl)propanoyl]amino]acetic acid
CID 119955011
2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 119954973
2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 60830103
2-[cyclopropyl-[3-(2,3-difluorophenyl)propanoyl]amino]propanoic acid
CID 119202832
2-[butan-2-yl-(2-naphthalen-1-ylacetyl)amino]acetic acid
CID 119955311
2-[butan-2-yl-[2-(2-chlorophenyl)acetyl]amino]acetic acid
CID 60828054
4-(2,3-difluorophenyl)butanoic acid
CID 59862325
(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid
CID 119238181
2-[butan-2-yl-(2-fluoro-6-methoxybenzoyl)amino]acetic acid
CID 65432054
(2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid
CID 97324559
2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid
CID 119955163
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid (CID 119955243) is 2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CCc1cccc(F)c1F.
What is the InChIKey of 2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid?
The InChIKey is FIGCOXZTYGRVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-3-10(2)18(9-14(20)21)13(19)8-7-11-5-4-6-12(16)15(11)17/h4-6,10H,3,7-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid?
2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid has a molecular weight of 299.32 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 119955243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).