2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid

C27H30N2O7S — CID 66875220

IUPAC2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid
SMILESCOC(=O)N(Cc1cc(NS(C)(=O)=O)ccc1Oc1cccc(CC(=O)O)c1)C[C@@H](C)c1ccccc1
InChIInChI=1S/C27H30N2O7S/c1-19(21-9-5-4-6-10-21)17-29(27(32)35-2)18-22-16-23(28-37(3,33)34)12-13-25(22)36-24-11-7-8-20(14-24)15-26(30)31/h4-14,16,19,28H,15,17-18H2,1-3H3,(H,30,31)/t19-/m1/s1
InChIKeyUFDAGPRZUSZDJS-LJQANCHMSA-N
MW526.61 g/mol
LogP4.85
Rot. Bonds11

About 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid

2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid (PubChem CID 66875220) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid
PubChem CID66875220
Molecular FormulaC27H30N2O7S
Molecular Weight526.61 g/mol
Exact Mass526.18
IUPAC Name2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid
SMILESCOC(=O)N(Cc1cc(NS(C)(=O)=O)ccc1Oc1cccc(CC(=O)O)c1)C[C@@H](C)c1ccccc1
InChIInChI=1S/C27H30N2O7S/c1-19(21-9-5-4-6-10-21)17-29(27(32)35-2)18-22-16-23(28-37(3,33)34)12-13-25(22)36-24-11-7-8-20(14-24)15-26(30)31/h4-14,16,19,28H,15,17-18H2,1-3H3,(H,30,31)/t19-/m1/s1
InChIKeyUFDAGPRZUSZDJS-LJQANCHMSA-N
XLogP4.85
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid
CID 44538030
ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate
CID 76742153
2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid
CID 59701448
2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 90915482
2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 67105386
ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate
CID 76742156
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid
CID 119348801
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid
CID 44610199
2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 59644637
2-[3-[4-methyl-2-(1,3-thiazol-2-ylsulfonylmethyl)phenoxy]phenyl]acetic acid
CID 70927543
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 55666139

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid (CID 66875220) is 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid is COC(=O)N(Cc1cc(NS(C)(=O)=O)ccc1Oc1cccc(CC(=O)O)c1)C[C@@H](C)c1ccccc1.
What is the InChIKey of 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid?
The InChIKey is UFDAGPRZUSZDJS-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-19(21-9-5-4-6-10-21)17-29(27(32)35-2)18-22-16-23(28-37(3,33)34)12-13-25(22)36-24-11-7-8-20(14-24)15-26(30)31/h4-14,16,19,28H,15,17-18H2,1-3H3,(H,30,31)/t19-/m1/s1.
What are the key properties of 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid?
2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid has a molecular weight of 526.61 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 66875220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).