(4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C21H25NO6S — CID 175747543

IUPAC(4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)OC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25NO6S/c1-15-10-12-17(13-11-15)29(25,26)28-19(23)18(14-16-8-6-5-7-9-16)22-20(24)27-21(2,3)4/h5-13,18H,14H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyGSDPIOVSBRDNPX-SFHVURJKSA-N
MW419.50 g/mol
LogP3.36
Rot. Bonds6

About (4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

(4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 175747543) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID175747543
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)OC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25NO6S/c1-15-10-12-17(13-11-15)29(25,26)28-19(23)18(14-16-8-6-5-7-9-16)22-20(24)27-21(2,3)4/h5-13,18H,14H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyGSDPIOVSBRDNPX-SFHVURJKSA-N
XLogP3.36
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of (4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 175747543) is (4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for (4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for (4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)OC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is GSDPIOVSBRDNPX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-15-10-12-17(13-11-15)29(25,26)28-19(23)18(14-16-8-6-5-7-9-16)22-20(24)27-21(2,3)4/h5-13,18H,14H2,1-4H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
(4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 419.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 175747543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).