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

C20H31NO7 — CID 4313826

IUPAC2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)NC(C(=O)O)C(C)OC(C)(C)C)c1
InChIInChI=1S/C20H31NO7/c1-12(27-19(2,3)4)16(17(22)23)21-18(24)28-20(5,6)13-9-14(25-7)11-15(10-13)26-8/h9-12,16H,1-8H3,(H,21,24)(H,22,23)
InChIKeySOQQTRRWZFYKMZ-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.32
Rot. Bonds8

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

2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 4313826) has the molecular formula C20H31NO7 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID4313826
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)NC(C(=O)O)C(C)OC(C)(C)C)c1
InChIInChI=1S/C20H31NO7/c1-12(27-19(2,3)4)16(17(22)23)21-18(24)28-20(5,6)13-9-14(25-7)11-15(10-13)26-8/h9-12,16H,1-8H3,(H,21,24)(H,22,23)
InChIKeySOQQTRRWZFYKMZ-UHFFFAOYSA-N
XLogP3.32
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid with MolForge

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Related Compounds

2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 3749994
(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 2729209
(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one
CID 131721856
2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 15601072
(2S)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 87326965
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
carbamoyl 2-(3,5-dimethoxyphenyl)propan-2-yl carbonate
CID 57022293
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139208969
3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 146584539
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515
3-(methoxyamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 11322610
2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid
CID 18393868

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 4313826) is 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is COc1cc(OC)cc(C(C)(C)OC(=O)NC(C(=O)O)C(C)OC(C)(C)C)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is SOQQTRRWZFYKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO7/c1-12(27-19(2,3)4)16(17(22)23)21-18(24)28-20(5,6)13-9-14(25-7)11-15(10-13)26-8/h9-12,16H,1-8H3,(H,21,24)(H,22,23).
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 397.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 4313826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).