2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid

C14H15F2NO3S — CID 43655584

IUPAC2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)c1ccccc1SC(F)F
InChIInChI=1S/C14H15F2NO3S/c15-14(16)21-11-4-2-1-3-10(11)13(20)17(8-12(18)19)7-9-5-6-9/h1-4,9,14H,5-8H2,(H,18,19)
InChIKeyQAVZGULTEDPCJK-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.94
Rot. Bonds7

About 2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid

2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid (PubChem CID 43655584) has the molecular formula C14H15F2NO3S and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
PubChem CID43655584
Molecular FormulaC14H15F2NO3S
Molecular Weight315.34 g/mol
Exact Mass315.07
IUPAC Name2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)c1ccccc1SC(F)F
InChIInChI=1S/C14H15F2NO3S/c15-14(16)21-11-4-2-1-3-10(11)13(20)17(8-12(18)19)7-9-5-6-9/h1-4,9,14H,5-8H2,(H,18,19)
InChIKeyQAVZGULTEDPCJK-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 107434815
2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid
CID 43239805
2-[cyclopropylmethyl-(2-methoxybenzoyl)amino]acetic acid
CID 43655299
2-[cyclopropylmethyl-(2,3-dichlorobenzoyl)amino]acetic acid
CID 43655107
2-[cyclopropylmethyl-(2,4-difluorobenzoyl)amino]acetic acid
CID 43655083
2-(difluoromethylsulfanyl)-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103279883
2-[cyclopropylmethyl-(2-phenylsulfanylacetyl)amino]acetic acid
CID 43655362
2-[[(2S)-2-amino-2-phenylacetyl]-(cyclopropylmethyl)amino]acetic acid
CID 103869512
2-[(2-amino-5-fluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid
CID 61159892
2-[(3-amino-2-phenylpropanoyl)-(cyclopropylmethyl)amino]acetic acid
CID 62878549
2-[cyclopropylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 43655198
2-[cyclopropylmethyl(pyrazolo[1,5-a]pyridine-3-carbonyl)amino]acetic acid
CID 103790470

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid (CID 43655584) is 2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid is O=C(O)CN(CC1CC1)C(=O)c1ccccc1SC(F)F.
What is the InChIKey of 2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid?
The InChIKey is QAVZGULTEDPCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3S/c15-14(16)21-11-4-2-1-3-10(11)13(20)17(8-12(18)19)7-9-5-6-9/h1-4,9,14H,5-8H2,(H,18,19).
What are the key properties of 2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid?
2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid has a molecular weight of 315.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 43655584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).