2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid

C17H25FN2O5S — CID 119954928

IUPAC2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H25FN2O5S/c1-4-13(2)20(12-17(22)23)16(21)6-5-11-19(3)26(24,25)15-9-7-14(18)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,23)
InChIKeyKGHPFNZLTBPRHV-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.94
Rot. Bonds10

About 2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid

2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid (PubChem CID 119954928) has the molecular formula C17H25FN2O5S and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid
PubChem CID119954928
Molecular FormulaC17H25FN2O5S
Molecular Weight388.46 g/mol
Exact Mass388.15
IUPAC Name2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H25FN2O5S/c1-4-13(2)20(12-17(22)23)16(21)6-5-11-19(3)26(24,25)15-9-7-14(18)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,23)
InChIKeyKGHPFNZLTBPRHV-UHFFFAOYSA-N
XLogP1.94
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-(1-phenylethyl)butanamide
CID 51188184
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-phenylbutanamide
CID 39753065
N-ethyl-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-phenylbutanamide
CID 55363261
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-pentyl-N-propan-2-ylacetamide
CID 55602011
N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
N-(3,4-difluorophenyl)-N-ethyl-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 55592039
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
2-[butan-2-yl-[3-(2,5-difluorophenyl)propanoyl]amino]acetic acid
CID 119955011
2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide
CID 60555512
N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide
CID 55358415

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid (CID 119954928) is 2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid?
The InChIKey is KGHPFNZLTBPRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O5S/c1-4-13(2)20(12-17(22)23)16(21)6-5-11-19(3)26(24,25)15-9-7-14(18)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,23).
What are the key properties of 2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid?
2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid has a molecular weight of 388.46 g/mol, XLogP of 1.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid is sourced from PubChem (CID 119954928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).