5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C20H31NO6 — CID 121301602

IUPAC5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCOc1ccc(CC(CCC(=O)O)NC(=O)OC(C)(C)C)cc1OCC
InChIInChI=1S/C20H31NO6/c1-6-25-16-10-8-14(13-17(16)26-7-2)12-15(9-11-18(22)23)21-19(24)27-20(3,4)5/h8,10,13,15H,6-7,9,11-12H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyURUMNUBYKDZAPH-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.78
Rot. Bonds10

About 5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 121301602) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID121301602
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCOc1ccc(CC(CCC(=O)O)NC(=O)OC(C)(C)C)cc1OCC
InChIInChI=1S/C20H31NO6/c1-6-25-16-10-8-14(13-17(16)26-7-2)12-15(9-11-18(22)23)21-19(24)27-20(3,4)5/h8,10,13,15H,6-7,9,11-12H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyURUMNUBYKDZAPH-UHFFFAOYSA-N
XLogP3.78
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-propan-2-yloxyphenyl)pentanoic acid
CID 113236070
(4R)-4-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-5-phenylpentanoic acid
CID 122210174
5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 91405478
3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881442
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid
CID 82352468
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate
CID 70442204

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 121301602) is 5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CCOc1ccc(CC(CCC(=O)O)NC(=O)OC(C)(C)C)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is URUMNUBYKDZAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO6/c1-6-25-16-10-8-14(13-17(16)26-7-2)12-15(9-11-18(22)23)21-19(24)27-20(3,4)5/h8,10,13,15H,6-7,9,11-12H2,1-5H3,(H,21,24)(H,22,23).
What are the key properties of 5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 381.47 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 121301602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).