2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

C20H29NO4S — CID 38029554

IUPAC2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC1=C[C@@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C20H29NO4S/c1-14(2)19-10-17(11-20(22)23)15(3)9-18(19)12-21-26(24,25)13-16-7-5-4-6-8-16/h4-9,14,17-19,21H,10-13H2,1-3H3,(H,22,23)/t17-,18-,19-/m0/s1
InChIKeyUIQLFVSJCKDAPF-FHWLQOOXSA-N
MW379.52 g/mol
LogP3.44
Rot. Bonds8

About 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 38029554) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID38029554
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC1=C[C@@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C20H29NO4S/c1-14(2)19-10-17(11-20(22)23)15(3)9-18(19)12-21-26(24,25)13-16-7-5-4-6-8-16/h4-9,14,17-19,21H,10-13H2,1-3H3,(H,22,23)/t17-,18-,19-/m0/s1
InChIKeyUIQLFVSJCKDAPF-FHWLQOOXSA-N
XLogP3.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (CID 38029554) is 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is CC1=C[C@@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is UIQLFVSJCKDAPF-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-14(2)19-10-17(11-20(22)23)15(3)9-18(19)12-21-26(24,25)13-16-7-5-4-6-8-16/h4-9,14,17-19,21H,10-13H2,1-3H3,(H,22,23)/t17-,18-,19-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 379.52 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 38029554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).