(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid

C27H44N2O7S — CID 10325016

IUPAC(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid
SMILESCCCCS(=O)(=O)N[C@H](CC(=O)O)Cc1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H44N2O7S/c1-5-6-18-37(33,34)28-23(20-25(30)31)19-22-9-11-24(12-10-22)35-17-7-8-21-13-15-29(16-14-21)26(32)36-27(2,3)4/h9-12,21,23,28H,5-8,13-20H2,1-4H3,(H,30,31)/t23-/m0/s1
InChIKeyHWADDGPSXAMZDN-QHCPKHFHSA-N
MW540.72 g/mol
LogP4.60
Rot. Bonds14

About (3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid

(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid (PubChem CID 10325016) has the molecular formula C27H44N2O7S and a molecular weight of 540.72 g/mol. Its IUPAC name is (3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid
PubChem CID10325016
Molecular FormulaC27H44N2O7S
Molecular Weight540.72 g/mol
Exact Mass540.29
IUPAC Name(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid
SMILESCCCCS(=O)(=O)N[C@H](CC(=O)O)Cc1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H44N2O7S/c1-5-6-18-37(33,34)28-23(20-25(30)31)19-22-9-11-24(12-10-22)35-17-7-8-21-13-15-29(16-14-21)26(32)36-27(2,3)4/h9-12,21,23,28H,5-8,13-20H2,1-4H3,(H,30,31)/t23-/m0/s1
InChIKeyHWADDGPSXAMZDN-QHCPKHFHSA-N
XLogP4.60
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.72
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid?
The IUPAC name of (3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid (CID 10325016) is (3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid is CCCCS(=O)(=O)N[C@H](CC(=O)O)Cc1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of (3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid?
The InChIKey is HWADDGPSXAMZDN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H44N2O7S/c1-5-6-18-37(33,34)28-23(20-25(30)31)19-22-9-11-24(12-10-22)35-17-7-8-21-13-15-29(16-14-21)26(32)36-27(2,3)4/h9-12,21,23,28H,5-8,13-20H2,1-4H3,(H,30,31)/t23-/m0/s1.
What are the key properties of (3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid?
(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid has a molecular weight of 540.72 g/mol, XLogP of 4.60, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid is sourced from PubChem (CID 10325016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).