2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid

C15H21NO6 — CID 3749994

IUPAC2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C15H21NO6/c1-9(13(17)18)16-14(19)22-15(2,3)10-6-11(20-4)8-12(7-10)21-5/h6-9H,1-5H3,(H,16,19)(H,17,18)
InChIKeyDQYVXSMGPCFHSK-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.14
Rot. Bonds6

About 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid

2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid (PubChem CID 3749994) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid
PubChem CID3749994
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C15H21NO6/c1-9(13(17)18)16-14(19)22-15(2,3)10-6-11(20-4)8-12(7-10)21-5/h6-9H,1-5H3,(H,16,19)(H,17,18)
InChIKeyDQYVXSMGPCFHSK-UHFFFAOYSA-N
XLogP2.14
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 4313826
(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 2729209
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
carbamoyl 2-(3,5-dimethoxyphenyl)propan-2-yl carbonate
CID 57022293
(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-3-methylbutanoic acid;3-hydroxy-1,2,3-benzotriazin-4-one
CID 131721856
(2S)-2-(3,5-dimethoxyanilino)propanoic acid
CID 54357232
2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate
CID 66801800
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154809611
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
CID 54959230
(2S)-2-(methoxycarbonylamino)propanoic acid;sulfane
CID 159664208

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid (CID 3749994) is 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid is COc1cc(OC)cc(C(C)(C)OC(=O)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid?
The InChIKey is DQYVXSMGPCFHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-9(13(17)18)16-14(19)22-15(2,3)10-6-11(20-4)8-12(7-10)21-5/h6-9H,1-5H3,(H,16,19)(H,17,18).
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid?
2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid has a molecular weight of 311.33 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid is sourced from PubChem (CID 3749994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).