(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C20H29NO8 — CID 2729209

IUPAC(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C20H29NO8/c1-19(2,3)28-16(22)11-15(17(23)24)21-18(25)29-20(4,5)12-8-13(26-6)10-14(9-12)27-7/h8-10,15H,11H2,1-7H3,(H,21,25)(H,23,24)/t15-/m0/s1
InChIKeySOEIQTIEEQTNNN-HNNXBMFYSA-N
MW411.45 g/mol
LogP2.85
Rot. Bonds8

About (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 2729209) has the molecular formula C20H29NO8 and a molecular weight of 411.45 g/mol. Its IUPAC name is (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID2729209
Molecular FormulaC20H29NO8
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Name(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C20H29NO8/c1-19(2,3)28-16(22)11-15(17(23)24)21-18(25)29-20(4,5)12-8-13(26-6)10-14(9-12)27-7/h8-10,15H,11H2,1-7H3,(H,21,25)(H,23,24)/t15-/m0/s1
InChIKeySOEIQTIEEQTNNN-HNNXBMFYSA-N
XLogP2.85
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 3749994
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 4313826
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2R)-6-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 166665028
4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332843
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 131716192
(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104982230
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 2729209) is (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is COc1cc(OC)cc(C(C)(C)OC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is SOEIQTIEEQTNNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29NO8/c1-19(2,3)28-16(22)11-15(17(23)24)21-18(25)29-20(4,5)12-8-13(26-6)10-14(9-12)27-7/h8-10,15H,11H2,1-7H3,(H,21,25)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 411.45 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 2729209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).