methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate

C23H29NO6S — CID 97251004

IUPACmethyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate
SMILESCOC(=O)CC[C@@H](Cc1ccccc1)NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H29NO6S/c1-29-23(26)15-10-19(17-18-7-4-3-5-8-18)24-22(25)9-6-16-30-20-11-13-21(14-12-20)31(2,27)28/h3-5,7-8,11-14,19H,6,9-10,15-17H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyXFFZFBNBVQFRML-IBGZPJMESA-N
MW447.55 g/mol
LogP2.93
Rot. Bonds12

About methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate

methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate (PubChem CID 97251004) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate
PubChem CID97251004
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Namemethyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate
SMILESCOC(=O)CC[C@@H](Cc1ccccc1)NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H29NO6S/c1-29-23(26)15-10-19(17-18-7-4-3-5-8-18)24-22(25)9-6-16-30-20-11-13-21(14-12-20)31(2,27)28/h3-5,7-8,11-14,19H,6,9-10,15-17H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyXFFZFBNBVQFRML-IBGZPJMESA-N
XLogP2.93
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
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 methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate?
The IUPAC name of methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate (CID 97251004) is methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate.
What is the SMILES notation for methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate?
The canonical SMILES for methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate is COC(=O)CC[C@@H](Cc1ccccc1)NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate?
The InChIKey is XFFZFBNBVQFRML-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29NO6S/c1-29-23(26)15-10-19(17-18-7-4-3-5-8-18)24-22(25)9-6-16-30-20-11-13-21(14-12-20)31(2,27)28/h3-5,7-8,11-14,19H,6,9-10,15-17H2,1-2H3,(H,24,25)/t19-/m0/s1.
What are the key properties of methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate?
methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate has a molecular weight of 447.55 g/mol, XLogP of 2.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate is sourced from PubChem (CID 97251004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).