(2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid

C21H34N2O4S — CID 71131728

IUPAC(2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)CCCN1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H34N2O4S/c1-17(2)15-20(21(24)25)22-28(26,27)14-6-11-23-12-9-19(10-13-23)16-18-7-4-3-5-8-18/h3-5,7-8,17,19-20,22H,6,9-16H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyDJZJBVVQJARQSQ-FQEVSTJZSA-N
MW410.58 g/mol
LogP2.75
Rot. Bonds11

About (2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid

(2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid (PubChem CID 71131728) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is (2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid
PubChem CID71131728
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Name(2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)CCCN1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H34N2O4S/c1-17(2)15-20(21(24)25)22-28(26,27)14-6-11-23-12-9-19(10-13-23)16-18-7-4-3-5-8-18/h3-5,7-8,17,19-20,22H,6,9-16H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyDJZJBVVQJARQSQ-FQEVSTJZSA-N
XLogP2.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid (CID 71131728) is (2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid is CC(C)C[C@H](NS(=O)(=O)CCCN1CCC(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid?
The InChIKey is DJZJBVVQJARQSQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-17(2)15-20(21(24)25)22-28(26,27)14-6-11-23-12-9-19(10-13-23)16-18-7-4-3-5-8-18/h3-5,7-8,17,19-20,22H,6,9-16H2,1-2H3,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid?
(2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid has a molecular weight of 410.58 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-benzylpiperidin-1-yl)propylsulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 71131728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).