3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid

C24H29NO6 — CID 135333043

IUPAC3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid
SMILESCCCCOC(=O)NCC(C(=O)O)c1ccc(COC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C24H29NO6/c1-4-5-12-30-24(29)25-14-21(22(26)27)19-9-7-18(8-10-19)15-31-23(28)20-11-6-16(2)13-17(20)3/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyVDOZEZODVNMEMU-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.35
Rot. Bonds10

About 3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid

3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid (PubChem CID 135333043) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid
PubChem CID135333043
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid
SMILESCCCCOC(=O)NCC(C(=O)O)c1ccc(COC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C24H29NO6/c1-4-5-12-30-24(29)25-14-21(22(26)27)19-9-7-18(8-10-19)15-31-23(28)20-11-6-16(2)13-17(20)3/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyVDOZEZODVNMEMU-UHFFFAOYSA-N
XLogP4.35
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158411812
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
[4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 129085695
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate
CID 156562846
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 66870684
butyl 4-amino-2-methylbenzoate
CID 45089758
3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid
CID 83951936
[4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 166007945
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176

Frequently Asked Questions

What is the IUPAC name of 3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid (CID 135333043) is 3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid is CCCCOC(=O)NCC(C(=O)O)c1ccc(COC(=O)c2ccc(C)cc2C)cc1.
What is the InChIKey of 3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid?
The InChIKey is VDOZEZODVNMEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-4-5-12-30-24(29)25-14-21(22(26)27)19-9-7-18(8-10-19)15-31-23(28)20-11-6-16(2)13-17(20)3/h6-11,13,21H,4-5,12,14-15H2,1-3H3,(H,25,29)(H,26,27).
What are the key properties of 3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid?
3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid has a molecular weight of 427.50 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 135333043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).