2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid

C31H44F2N4O12S2 — CID 174885773

IUPAC2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(F)cc1.CS(=O)(=O)N(CC(=O)O)c1ccccc1F.NC(C(=O)O)C1CCCCC1.N[C@H](C(=O)O)C1CC1
InChIInChI=1S/2C9H10FNO4S.C8H15NO2.C5H9NO2/c1-16(14,15)11(6-9(12)13)8-4-2-7(10)3-5-8;1-16(14,15)11(6-9(12)13)8-5-3-2-4-7(8)10;9-7(8(10)11)6-4-2-1-3-5-6;6-4(5(7)8)3-1-2-3/h2*2-5H,6H2,1H3,(H,12,13);6-7H,1-5,9H2,(H,10,11);3-4H,1-2,6H2,(H,7,8)/t;;;4-/m...0/s1
InChIKeyQARJMZWVDMDNHP-MGHYSPGUSA-N
MW766.84 g/mol
LogP2.14
Rot. Bonds12

About 2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid

2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid (PubChem CID 174885773) has the molecular formula C31H44F2N4O12S2 and a molecular weight of 766.84 g/mol. Its IUPAC name is 2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid
PubChem CID174885773
Molecular FormulaC31H44F2N4O12S2
Molecular Weight766.84 g/mol
Exact Mass766.24
IUPAC Name2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(F)cc1.CS(=O)(=O)N(CC(=O)O)c1ccccc1F.NC(C(=O)O)C1CCCCC1.N[C@H](C(=O)O)C1CC1
InChIInChI=1S/2C9H10FNO4S.C8H15NO2.C5H9NO2/c1-16(14,15)11(6-9(12)13)8-4-2-7(10)3-5-8;1-16(14,15)11(6-9(12)13)8-5-3-2-4-7(8)10;9-7(8(10)11)6-4-2-1-3-5-6;6-4(5(7)8)3-1-2-3/h2*2-5H,6H2,1H3,(H,12,13);6-7H,1-5,9H2,(H,10,11);3-4H,1-2,6H2,(H,7,8)/t;;;4-/m...0/s1
InChIKeyQARJMZWVDMDNHP-MGHYSPGUSA-N
XLogP2.14
TPSA276.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.84
LogP ≤ 52.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid with MolForge

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Related Compounds

N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252591
(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608364
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125103574
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623900
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100564611
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133198701
N-cyclohexyl-2-(2,4-difluoro-N-methylsulfonylanilino)acetamide
CID 113156765
N-cyclopentyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132624462
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125100187
2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132622658
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100559039
N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248638

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid?
The IUPAC name of 2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid (CID 174885773) is 2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid.
What is the SMILES notation for 2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid?
The canonical SMILES for 2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid is CS(=O)(=O)N(CC(=O)O)c1ccc(F)cc1.CS(=O)(=O)N(CC(=O)O)c1ccccc1F.NC(C(=O)O)C1CCCCC1.N[C@H](C(=O)O)C1CC1.
What is the InChIKey of 2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid?
The InChIKey is QARJMZWVDMDNHP-MGHYSPGUSA-N. The full InChI is InChI=1S/2C9H10FNO4S.C8H15NO2.C5H9NO2/c1-16(14,15)11(6-9(12)13)8-4-2-7(10)3-5-8;1-16(14,15)11(6-9(12)13)8-5-3-2-4-7(8)10;9-7(8(10)11)6-4-2-1-3-5-6;6-4(5(7)8)3-1-2-3/h2*2-5H,6H2,1H3,(H,12,13);6-7H,1-5,9H2,(H,10,11);3-4H,1-2,6H2,(H,7,8)/t;;;4-/m...0/s1.
What are the key properties of 2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid?
2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid has a molecular weight of 766.84 g/mol, XLogP of 2.14, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclohexylacetic acid;(2S)-2-amino-2-cyclopropylacetic acid;2-(2-fluoro-N-methylsulfonylanilino)acetic acid;2-(4-fluoro-N-methylsulfonylanilino)acetic acid is sourced from PubChem (CID 174885773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).