methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate

C21H31ClN2O7S — CID 67706835

IUPACmethyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)[C@H](COC1CCCCO1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H31ClN2O7S/c1-29-19(25)7-3-2-5-13-23-21(26)18(15-31-20-8-4-6-14-30-20)24-32(27,28)17-11-9-16(22)10-12-17/h9-12,18,20,24H,2-8,13-15H2,1H3,(H,23,26)/t18-,20?/m0/s1
InChIKeyWYSQPAZGXRUING-LROBGIAVSA-N
MW491.01 g/mol
LogP2.38
Rot. Bonds13

About methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate

methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate (PubChem CID 67706835) has the molecular formula C21H31ClN2O7S and a molecular weight of 491.01 g/mol. Its IUPAC name is methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate
PubChem CID67706835
Molecular FormulaC21H31ClN2O7S
Molecular Weight491.01 g/mol
Exact Mass490.15
IUPAC Namemethyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)[C@H](COC1CCCCO1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H31ClN2O7S/c1-29-19(25)7-3-2-5-13-23-21(26)18(15-31-20-8-4-6-14-30-20)24-32(27,28)17-11-9-16(22)10-12-17/h9-12,18,20,24H,2-8,13-15H2,1H3,(H,23,26)/t18-,20?/m0/s1
InChIKeyWYSQPAZGXRUING-LROBGIAVSA-N
XLogP2.38
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate (CID 67706835) is methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)[C@H](COC1CCCCO1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate?
The InChIKey is WYSQPAZGXRUING-LROBGIAVSA-N. The full InChI is InChI=1S/C21H31ClN2O7S/c1-29-19(25)7-3-2-5-13-23-21(26)18(15-31-20-8-4-6-14-30-20)24-32(27,28)17-11-9-16(22)10-12-17/h9-12,18,20,24H,2-8,13-15H2,1H3,(H,23,26)/t18-,20?/m0/s1.
What are the key properties of methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate?
methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate has a molecular weight of 491.01 g/mol, XLogP of 2.38, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate is sourced from PubChem (CID 67706835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).