propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate

C20H25NO5S — CID 87298355

IUPACpropan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate
SMILESCC(C)OC(=O)[C@H](Cc1cccc(OS(C)(=O)=O)c1)NCc1ccccc1
InChIInChI=1S/C20H25NO5S/c1-15(2)25-20(22)19(21-14-16-8-5-4-6-9-16)13-17-10-7-11-18(12-17)26-27(3,23)24/h4-12,15,19,21H,13-14H2,1-3H3/t19-/m0/s1
InChIKeyHGJWVFXDNFQMKL-IBGZPJMESA-N
MW391.49 g/mol
LogP2.68
Rot. Bonds9

About propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate

propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate (PubChem CID 87298355) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate
PubChem CID87298355
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Namepropan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate
SMILESCC(C)OC(=O)[C@H](Cc1cccc(OS(C)(=O)=O)c1)NCc1ccccc1
InChIInChI=1S/C20H25NO5S/c1-15(2)25-20(22)19(21-14-16-8-5-4-6-9-16)13-17-10-7-11-18(12-17)26-27(3,23)24/h4-12,15,19,21H,13-14H2,1-3H3/t19-/m0/s1
InChIKeyHGJWVFXDNFQMKL-IBGZPJMESA-N
XLogP2.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.68
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

propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate
CID 87298097
propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296654
[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate
CID 25032930
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 87297890
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
propan-2-yl 2-(chloroamino)-3-phenylpropanoate
CID 174436263
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate
CID 87298407

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate?
The IUPAC name of propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate (CID 87298355) is propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate?
The canonical SMILES for propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate is CC(C)OC(=O)[C@H](Cc1cccc(OS(C)(=O)=O)c1)NCc1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate?
The InChIKey is HGJWVFXDNFQMKL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25NO5S/c1-15(2)25-20(22)19(21-14-16-8-5-4-6-9-16)13-17-10-7-11-18(12-17)26-27(3,23)24/h4-12,15,19,21H,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate?
propan-2-yl (2S)-2-(benzylamino)-3-(3-methylsulfonyloxyphenyl)propanoate has a molecular weight of 391.49 g/mol, XLogP of 2.68, 9 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-(3-methylsulfonyloxyphenyl)propanoate is sourced from PubChem (CID 87298355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).