(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid

C20H22N2O6S2 — CID 54757406

IUPAC(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C20H22N2O6S2/c21-18(9-10-19(23)24)20(25)22-13-1-3-14(4-2-13)28-15-5-7-17(8-6-15)30(26,27)12-16-11-29-16/h1-8,16,18H,9-12,21H2,(H,22,25)(H,23,24)/t16?,18-/m0/s1
InChIKeyOUATTZIRQSVXDL-DAFXYXGESA-N
MW450.54 g/mol
LogP2.50
Rot. Bonds10

About (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid

(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid (PubChem CID 54757406) has the molecular formula C20H22N2O6S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid
PubChem CID54757406
Molecular FormulaC20H22N2O6S2
Molecular Weight450.54 g/mol
Exact Mass450.09
IUPAC Name(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C20H22N2O6S2/c21-18(9-10-19(23)24)20(25)22-13-1-3-14(4-2-13)28-15-5-7-17(8-6-15)30(26,27)12-16-11-29-16/h1-8,16,18H,9-12,21H2,(H,22,25)(H,23,24)/t16?,18-/m0/s1
InChIKeyOUATTZIRQSVXDL-DAFXYXGESA-N
XLogP2.50
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid?
The IUPAC name of (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid (CID 54757406) is (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid?
The canonical SMILES for (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid is N[C@@H](CCC(=O)O)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid?
The InChIKey is OUATTZIRQSVXDL-DAFXYXGESA-N. The full InChI is InChI=1S/C20H22N2O6S2/c21-18(9-10-19(23)24)20(25)22-13-1-3-14(4-2-13)28-15-5-7-17(8-6-15)30(26,27)12-16-11-29-16/h1-8,16,18H,9-12,21H2,(H,22,25)(H,23,24)/t16?,18-/m0/s1.
What are the key properties of (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid?
(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid has a molecular weight of 450.54 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid is sourced from PubChem (CID 54757406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).