(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid

C23H23NO5S — CID 10906013

IUPAC(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C23H23NO5S/c1-17-7-13-21(14-8-17)30(27,28)24-22(23(25)26)15-18-9-11-20(12-10-18)29-16-19-5-3-2-4-6-19/h2-14,22,24H,15-16H2,1H3,(H,25,26)/t22-/m0/s1
InChIKeyMPOZOLBTFHJUBC-QFIPXVFZSA-N
MW425.51 g/mol
LogP3.55
Rot. Bonds9

About (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 10906013) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID10906013
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C23H23NO5S/c1-17-7-13-21(14-8-17)30(27,28)24-22(23(25)26)15-18-9-11-20(12-10-18)29-16-19-5-3-2-4-6-19/h2-14,22,24H,15-16H2,1H3,(H,25,26)/t22-/m0/s1
InChIKeyMPOZOLBTFHJUBC-QFIPXVFZSA-N
XLogP3.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

O-benzyl-L-tyrosine
CID 725701
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
N-[(6-butoxynaphthalen-2-yl)sulfonyl]-D-glutamic acid
CID 16122580
(2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57395461
N-(4-Methoxybenzene-1-sulfonyl)phenylalanine
CID 2765062
N-((6-(Pentyloxy)naphthalen-2-YL)sulfonyl)-D-glutamic acid
CID 24755470
N-[(6-butoxynaphthalen-2-yl)sulfonyl]-L-glutamic acid
CID 16122581
(2R)-2-[[4-[4-[(4-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57393746
3-(4-Ethoxy-3-methoxyphenyl)-3-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 3237468
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 10906013) is (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is MPOZOLBTFHJUBC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-17-7-13-21(14-8-17)30(27,28)24-22(23(25)26)15-18-9-11-20(12-10-18)29-16-19-5-3-2-4-6-19/h2-14,22,24H,15-16H2,1H3,(H,25,26)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 425.51 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 10906013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).