2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid

C22H34N2O5S — CID 161002918

IUPAC2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid
SMILESCC(CC1CCCCC1)NCc1ccccc1CS(=O)(=O)CCC(=O)NCC(=O)O
InChIInChI=1S/C22H34N2O5S/c1-17(13-18-7-3-2-4-8-18)23-14-19-9-5-6-10-20(19)16-30(28,29)12-11-21(25)24-15-22(26)27/h5-6,9-10,17-18,23H,2-4,7-8,11-16H2,1H3,(H,24,25)(H,26,27)
InChIKeyTWCSWRKUTJIENX-UHFFFAOYSA-N
MW438.59 g/mol
LogP2.64
Rot. Bonds12

About 2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid

2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid (PubChem CID 161002918) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid
PubChem CID161002918
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC Name2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid
SMILESCC(CC1CCCCC1)NCc1ccccc1CS(=O)(=O)CCC(=O)NCC(=O)O
InChIInChI=1S/C22H34N2O5S/c1-17(13-18-7-3-2-4-8-18)23-14-19-9-5-6-10-20(19)16-30(28,29)12-11-21(25)24-15-22(26)27/h5-6,9-10,17-18,23H,2-4,7-8,11-16H2,1H3,(H,24,25)(H,26,27)
InChIKeyTWCSWRKUTJIENX-UHFFFAOYSA-N
XLogP2.64
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid (CID 161002918) is 2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid is CC(CC1CCCCC1)NCc1ccccc1CS(=O)(=O)CCC(=O)NCC(=O)O.
What is the InChIKey of 2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid?
The InChIKey is TWCSWRKUTJIENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-17(13-18-7-3-2-4-8-18)23-14-19-9-5-6-10-20(19)16-30(28,29)12-11-21(25)24-15-22(26)27/h5-6,9-10,17-18,23H,2-4,7-8,11-16H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid?
2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid has a molecular weight of 438.59 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid is sourced from PubChem (CID 161002918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).