propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

C26H29NO5S — CID 87296654

IUPACpropan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NCc3ccccc3)C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C26H29NO5S/c1-19(2)31-26(28)25(27-18-22-7-5-4-6-8-22)17-21-11-13-23(14-12-21)32-33(29,30)24-15-9-20(3)10-16-24/h4-16,19,25,27H,17-18H2,1-3H3/t25-/m0/s1
InChIKeyYBADBVFWOGROQN-VWLOTQADSA-N
MW467.59 g/mol
LogP4.42
Rot. Bonds10

About propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (PubChem CID 87296654) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
PubChem CID87296654
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Namepropan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NCc3ccccc3)C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C26H29NO5S/c1-19(2)31-26(28)25(27-18-22-7-5-4-6-8-22)17-21-11-13-23(14-12-21)32-33(29,30)24-15-9-20(3)10-16-24/h4-16,19,25,27H,17-18H2,1-3H3/t25-/m0/s1
InChIKeyYBADBVFWOGROQN-VWLOTQADSA-N
XLogP4.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate
CID 87297962
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate
CID 87298355
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
CID 45377600
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The IUPAC name of propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (CID 87296654) is propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NCc3ccccc3)C(=O)OC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The InChIKey is YBADBVFWOGROQN-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-19(2)31-26(28)25(27-18-22-7-5-4-6-8-22)17-21-11-13-23(14-12-21)32-33(29,30)24-15-9-20(3)10-16-24/h4-16,19,25,27H,17-18H2,1-3H3/t25-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate has a molecular weight of 467.59 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is sourced from PubChem (CID 87296654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).