(2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H27NO9S — CID 15285556

IUPAC(2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)c1ccc(Oc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)c(S(C)(=O)=O)c1
InChIInChI=1S/C23H27NO9S/c1-23(2,3)33-22(28)24-17(20(25)26)12-14-6-9-16(10-7-14)32-18-11-8-15(21(27)31-4)13-19(18)34(5,29)30/h6-11,13,17H,12H2,1-5H3,(H,24,28)(H,25,26)/t17-/m0/s1
InChIKeyWBUZLKWQBHGJAE-KRWDZBQOSA-N
MW493.53 g/mol
LogP3.19
Rot. Bonds8

About (2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 15285556) has the molecular formula C23H27NO9S and a molecular weight of 493.53 g/mol. Its IUPAC name is (2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID15285556
Molecular FormulaC23H27NO9S
Molecular Weight493.53 g/mol
Exact Mass493.14
IUPAC Name(2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)c1ccc(Oc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)c(S(C)(=O)=O)c1
InChIInChI=1S/C23H27NO9S/c1-23(2,3)33-22(28)24-17(20(25)26)12-14-6-9-16(10-7-14)32-18-11-8-15(21(27)31-4)13-19(18)34(5,29)30/h6-11,13,17H,12H2,1-5H3,(H,24,28)(H,25,26)/t17-/m0/s1
InChIKeyWBUZLKWQBHGJAE-KRWDZBQOSA-N
XLogP3.19
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate
CID 15285560
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118293648
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-propylphenoxy)phenyl]propanoic acid
CID 143389901
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
3-(2-hydroxy-5-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880776
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 15285556) is (2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COC(=O)c1ccc(Oc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)c(S(C)(=O)=O)c1.
What is the InChIKey of (2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WBUZLKWQBHGJAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27NO9S/c1-23(2,3)33-22(28)24-17(20(25)26)12-14-6-9-16(10-7-14)32-18-11-8-15(21(27)31-4)13-19(18)34(5,29)30/h6-11,13,17H,12H2,1-5H3,(H,24,28)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 493.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 15285556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).