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

C20H23ClN2O6S2 — CID 54757405

IUPAC(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride
SMILESCl.N[C@@H](CCC(=O)O)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C20H22N2O6S2.ClH/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);1H/t16?,18-;/m0./s1
InChIKeyTURINNDHCNSETJ-IXKLIVBYSA-N
MW487.00 g/mol
LogP2.92
Rot. Bonds10

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

(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride (PubChem CID 54757405) has the molecular formula C20H23ClN2O6S2 and a molecular weight of 487.00 g/mol. Its IUPAC name is (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride
PubChem CID54757405
Molecular FormulaC20H23ClN2O6S2
Molecular Weight487.00 g/mol
Exact Mass486.07
IUPAC Name(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride
SMILESCl.N[C@@H](CCC(=O)O)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C20H22N2O6S2.ClH/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);1H/t16?,18-;/m0./s1
InChIKeyTURINNDHCNSETJ-IXKLIVBYSA-N
XLogP2.92
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 52.92
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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Related Compounds

N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline
CID 89418675
4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol
CID 15941550
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797
4-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 64895789
4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one
CID 159095703
2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane
CID 70684365
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate
CID 15941816
2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane
CID 53350124
(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid
CID 10265651
3-amino-5-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]-4-oxopentanoic acid
CID 71274727
(2S)-2-amino-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide
CID 67010614
4-amino-5-oxo-5-[4-(1,3-thiazol-2-yl)anilino]pentanoic acid
CID 64888719

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride?
The IUPAC name of (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride (CID 54757405) is (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride.
What is the SMILES notation for (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride?
The canonical SMILES for (4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is TURINNDHCNSETJ-IXKLIVBYSA-N. The full InChI is InChI=1S/C20H22N2O6S2.ClH/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);1H/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;hydrochloride?
(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride has a molecular weight of 487.00 g/mol, XLogP of 2.92, 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;hydrochloride is sourced from PubChem (CID 54757405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).