4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid

C16H21NO5 — CID 172541501

IUPAC4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)CCCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-14(19)6-4-5-13(18)17-12-9-7-11(8-10-12)15(20)21/h7-10H,4-6H2,1-3H3,(H,17,18)(H,20,21)
InChIKeyWZSIDPRTBUJJJW-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.84
Rot. Bonds6

About 4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid

4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid (PubChem CID 172541501) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
PubChem CID172541501
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)CCCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-14(19)6-4-5-13(18)17-12-9-7-11(8-10-12)15(20)21/h7-10H,4-6H2,1-3H3,(H,17,18)(H,20,21)
InChIKeyWZSIDPRTBUJJJW-UHFFFAOYSA-N
XLogP2.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid
CID 158084987
4-[[5-(dimethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177773
4-[[5-(diethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177704
tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
CID 106706844
tert-butyl 4-[4-(2-hydroxyethyl)anilino]-4-oxobutanoate
CID 106707086
tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
CID 176887538
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]pentanediamide
CID 17235324
4-(6-fluorohexanoylamino)benzoic acid
CID 101304564
4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
ditert-butyl pentanedioate
CID 3016405
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid?
The IUPAC name of 4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid (CID 172541501) is 4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid is CC(C)(C)OC(=O)CCCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid?
The InChIKey is WZSIDPRTBUJJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-14(19)6-4-5-13(18)17-12-9-7-11(8-10-12)15(20)21/h7-10H,4-6H2,1-3H3,(H,17,18)(H,20,21).
What are the key properties of 4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid?
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid is sourced from PubChem (CID 172541501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).