methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate

C24H25NO5S — CID 67684770

IUPACmethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H25NO5S/c1-18-8-14-22(15-9-18)31(27,28)25-23(24(26)29-2)16-19-10-12-21(13-11-19)30-17-20-6-4-3-5-7-20/h3-15,23,25H,16-17H2,1-2H3/t23-/m0/s1
InChIKeyCFQFKSCYVRTOCO-QHCPKHFHSA-N
MW439.53 g/mol
LogP3.64
Rot. Bonds9

About methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 67684770) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID67684770
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H25NO5S/c1-18-8-14-22(15-9-18)31(27,28)25-23(24(26)29-2)16-19-10-12-21(13-11-19)30-17-20-6-4-3-5-7-20/h3-15,23,25H,16-17H2,1-2H3/t23-/m0/s1
InChIKeyCFQFKSCYVRTOCO-QHCPKHFHSA-N
XLogP3.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-({4'-[(4-Isobutyrylphenoxy)methyl]biphenyl-4-Yl}sulfonyl)-D-Valine
CID 11691964
R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid
CID 446165
(2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57395461
N-(4-Methoxybenzene-1-sulfonyl)phenylalanine
CID 2765062
(2R)-2-[[4-[4-[(4-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57393746
6-Methoxy-2-(4''-methoxy-biphenyl-4-sulfonylamino)-hex-4-ynoic acid
CID 4478236
(R)-(4-Hydroxy-cyclohexyl)-(4''-methoxy-biphenyl-4-sulfonylamino)-acetic acid
CID 9823395
2-(4''-Methoxy-biphenyl-4-sulfonylamino)-5-phenyl-pent-4-ynoic acid
CID 9889190
3-[4-(6-Amino-hexyloxy)-phenyl]-2-(butane-1-sulfonylamino)-propionic acid
CID 10069591
(S)-2-(4'-Methoxy-[1,1'-biphenyl]-4-ylsulfonamido)-3-methylbutanoic acid
CID 10570702
2-[4''-(2-Methoxy-ethoxy)-biphenyl-4-sulfonylamino]-5-phenyl-pent-4-ynoic acid
CID 10672346
2-(4''-Methoxy-biphenyl-4-sulfonylamino)-6-phenyl-hex-4-ynoic acid
CID 10742142

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate (CID 67684770) is methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is CFQFKSCYVRTOCO-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-18-8-14-22(15-9-18)31(27,28)25-23(24(26)29-2)16-19-10-12-21(13-11-19)30-17-20-6-4-3-5-7-20/h3-15,23,25H,16-17H2,1-2H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 439.53 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 67684770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).