2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate

C27H25NO4S — CID 101179363

IUPAC2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
SMILESO=C(OCCc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C27H25NO4S/c29-27(32-19-18-21-10-3-1-4-11-21)25(20-22-12-5-2-6-13-22)28-33(30,31)26-17-9-15-23-14-7-8-16-24(23)26/h1-17,25,28H,18-20H2/t25-/m0/s1
InChIKeyKWALHPDQECZQNO-VWLOTQADSA-N
MW459.57 g/mol
LogP4.52
Rot. Bonds9

About 2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate

2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate (PubChem CID 101179363) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
PubChem CID101179363
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
SMILESO=C(OCCc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C27H25NO4S/c29-27(32-19-18-21-10-3-1-4-11-21)25(20-22-12-5-2-6-13-22)28-33(30,31)26-17-9-15-23-14-7-8-16-24(23)26/h1-17,25,28H,18-20H2/t25-/m0/s1
InChIKeyKWALHPDQECZQNO-VWLOTQADSA-N
XLogP4.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383
methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
CID 3876135
N-(1-methoxy-3-phenylpropan-2-yl)naphthalene-1-sulfonamide
CID 3701615
methyl 2-(naphthalen-1-ylsulfonylamino)-2-phenylacetate
CID 3820681
4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid
CID 22476015
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192
N-(1-oxo-4-phenyl-1-piperidin-1-ylbutan-2-yl)naphthalene-1-sulfonamide
CID 58504910
(2-amino-2-oxoethyl) (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2540770
methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate
CID 101343894
3-methyl-2-(naphthalen-1-ylsulfonylamino)-N-(2-phenylethyl)pentanamide
CID 42703729
(2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid
CID 151966801

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate?
The IUPAC name of 2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate (CID 101179363) is 2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate.
What is the SMILES notation for 2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate?
The canonical SMILES for 2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate is O=C(OCCc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate?
The InChIKey is KWALHPDQECZQNO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25NO4S/c29-27(32-19-18-21-10-3-1-4-11-21)25(20-22-12-5-2-6-13-22)28-33(30,31)26-17-9-15-23-14-7-8-16-24(23)26/h1-17,25,28H,18-20H2/t25-/m0/s1.
What are the key properties of 2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate?
2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate has a molecular weight of 459.57 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate is sourced from PubChem (CID 101179363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).