3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid

C18H24N2O6 — CID 67054465

IUPAC3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1ccc(C(=O)O)cc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O6/c1-5-15(21)20-13-8-7-12(16(22)23)11-14(13)25-10-6-9-19-17(24)26-18(2,3)4/h5,7-8,11H,1,6,9-10H2,2-4H3,(H,19,24)(H,20,21)(H,22,23)
InChIKeyUIZLNETUQOHZIW-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.80
Rot. Bonds8

About 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid (PubChem CID 67054465) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid
PubChem CID67054465
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1ccc(C(=O)O)cc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O6/c1-5-15(21)20-13-8-7-12(16(22)23)11-14(13)25-10-6-9-19-17(24)26-18(2,3)4/h5,7-8,11H,1,6,9-10H2,2-4H3,(H,19,24)(H,20,21)(H,22,23)
InChIKeyUIZLNETUQOHZIW-UHFFFAOYSA-N
XLogP2.80
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
4-methoxy-3-(prop-2-enoylamino)benzoic acid
CID 63742238
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
CID 122623429
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid
CID 131994884
4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid
CID 89017081
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid?
The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid (CID 67054465) is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1ccc(C(=O)O)cc1OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid?
The InChIKey is UIZLNETUQOHZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-5-15(21)20-13-8-7-12(16(22)23)11-14(13)25-10-6-9-19-17(24)26-18(2,3)4/h5,7-8,11H,1,6,9-10H2,2-4H3,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid?
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid has a molecular weight of 364.40 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 67054465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).