(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid

C18H26N2O6 — CID 156534930

IUPAC(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
SMILESCOc1ccc([C@@H](C(=O)N[C@@H](C)C(=O)O)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26N2O6/c1-11(16(22)23)19-15(21)14(12-7-9-13(25-6)10-8-12)20(5)17(24)26-18(2,3)4/h7-11,14H,1-6H3,(H,19,21)(H,22,23)/t11-,14-/m0/s1
InChIKeyCLZAYUFGQUBCQY-FZMZJTMJSA-N
MW366.41 g/mol
LogP2.19
Rot. Bonds6

About (2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 156534930) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
PubChem CID156534930
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
SMILESCOc1ccc([C@@H](C(=O)N[C@@H](C)C(=O)O)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26N2O6/c1-11(16(22)23)19-15(21)14(12-7-9-13(25-6)10-8-12)20(5)17(24)26-18(2,3)4/h7-11,14H,1-6H3,(H,19,21)(H,22,23)/t11-,14-/m0/s1
InChIKeyCLZAYUFGQUBCQY-FZMZJTMJSA-N
XLogP2.19
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 156534933
(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
CID 119238130
tert-butyl N-methyl-N-[2-oxo-1-phenyl-2-(2-propan-2-ylsulfanylethylamino)ethyl]carbamate
CID 156878102
tert-butyl N-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propyl]-N-methylcarbamate
CID 73056972
methyl (2R)-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-phenylacetate
CID 10737969
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62002877
(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid
CID 163856742
2-[tert-butyl(hydroxy)amino]-2-(4-methoxyphenyl)acetic acid
CID 14359896
tert-butyl N-[2-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015184
(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 24764373
methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 101118469
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid (CID 156534930) is (2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid is COc1ccc([C@@H](C(=O)N[C@@H](C)C(=O)O)N(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid?
The InChIKey is CLZAYUFGQUBCQY-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-11(16(22)23)19-15(21)14(12-7-9-13(25-6)10-8-12)20(5)17(24)26-18(2,3)4/h7-11,14H,1-6H3,(H,19,21)(H,22,23)/t11-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 366.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 156534930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).