2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid

C27H30N2O7S — CID 44538030

IUPAC2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid
SMILESCOC(=O)N(Cc1cc(NS(C)(=O)=O)ccc1Oc1cccc(CC(=O)O)c1)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C27H30N2O7S/c1-19(14-20-8-5-4-6-9-20)29(27(32)35-2)18-22-17-23(28-37(3,33)34)12-13-25(22)36-24-11-7-10-21(15-24)16-26(30)31/h4-13,15,17,19,28H,14,16,18H2,1-3H3,(H,30,31)/t19-/m0/s1
InChIKeyWEOMDTZWPPCGDD-IBGZPJMESA-N
MW526.61 g/mol
LogP4.68
Rot. Bonds11

About 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid

2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid (PubChem CID 44538030) 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)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid
PubChem CID44538030
Molecular FormulaC27H30N2O7S
Molecular Weight526.61 g/mol
Exact Mass526.18
IUPAC Name2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid
SMILESCOC(=O)N(Cc1cc(NS(C)(=O)=O)ccc1Oc1cccc(CC(=O)O)c1)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C27H30N2O7S/c1-19(14-20-8-5-4-6-9-20)29(27(32)35-2)18-22-17-23(28-37(3,33)34)12-13-25(22)36-24-11-7-10-21(15-24)16-26(30)31/h4-13,15,17,19,28H,14,16,18H2,1-3H3,(H,30,31)/t19-/m0/s1
InChIKeyWEOMDTZWPPCGDD-IBGZPJMESA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid with MolForge

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Related Compounds

ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate
CID 76742153
2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-2-phenylpropyl]amino]methyl]phenoxy]phenyl]acetic acid
CID 66875220
ethyl 2-[3-[2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]-4-[methyl(methylsulfonyl)amino]phenoxy]phenyl]propanoate
CID 76742156
2-[3-[4-[acetyl(methyl)amino]-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]propanoic acid
CID 75044679
2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 44539342
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid
CID 119348801
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
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
(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119361436
2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid
CID 44610199
methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 58288530

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid (CID 44538030) is 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid is COC(=O)N(Cc1cc(NS(C)(=O)=O)ccc1Oc1cccc(CC(=O)O)c1)[C@@H](C)Cc1ccccc1.
What is the InChIKey of 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid?
The InChIKey is WEOMDTZWPPCGDD-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-19(14-20-8-5-4-6-9-20)29(27(32)35-2)18-22-17-23(28-37(3,33)34)12-13-25(22)36-24-11-7-10-21(15-24)16-26(30)31/h4-13,15,17,19,28H,14,16,18H2,1-3H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid?
2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl-[(2S)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid has a molecular weight of 526.61 g/mol, XLogP of 4.68, 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)-1-phenylpropan-2-yl]amino]methyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 44538030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).