(3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid

C19H27F2N3O6S — CID 175527958

IUPAC(3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCS(=O)(=O)O)C(=O)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H27F2N3O6S/c1-19(2,3)30-18(26)22-15(6-11-31(27,28)29)17(25)24-9-7-23(8-10-24)16-5-4-13(20)12-14(16)21/h4-5,12,15H,6-11H2,1-3H3,(H,22,26)(H,27,28,29)/t15-/m0/s1
InChIKeyBWFYEIYMWCDBMX-HNNXBMFYSA-N
MW463.50 g/mol
LogP1.78
Rot. Bonds6

About (3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid

(3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid (PubChem CID 175527958) has the molecular formula C19H27F2N3O6S and a molecular weight of 463.50 g/mol. Its IUPAC name is (3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
PubChem CID175527958
Molecular FormulaC19H27F2N3O6S
Molecular Weight463.50 g/mol
Exact Mass463.16
IUPAC Name(3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCS(=O)(=O)O)C(=O)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H27F2N3O6S/c1-19(2,3)30-18(26)22-15(6-11-31(27,28)29)17(25)24-9-7-23(8-10-24)16-5-4-13(20)12-14(16)21/h4-5,12,15H,6-11H2,1-3H3,(H,22,26)(H,27,28,29)/t15-/m0/s1
InChIKeyBWFYEIYMWCDBMX-HNNXBMFYSA-N
XLogP1.78
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 142918368
[3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 162587727
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 175247381
tert-butyl N-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31924078
1-(2,4-difluorophenyl)-4-propylsulfonylpiperazine
CID 113079918
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid?
The IUPAC name of (3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid (CID 175527958) is (3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for (3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid?
The canonical SMILES for (3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid is CC(C)(C)OC(=O)N[C@@H](CCS(=O)(=O)O)C(=O)N1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of (3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid?
The InChIKey is BWFYEIYMWCDBMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27F2N3O6S/c1-19(2,3)30-18(26)22-15(6-11-31(27,28)29)17(25)24-9-7-23(8-10-24)16-5-4-13(20)12-14(16)21/h4-5,12,15H,6-11H2,1-3H3,(H,22,26)(H,27,28,29)/t15-/m0/s1.
What are the key properties of (3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid?
(3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid has a molecular weight of 463.50 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 175527958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).