2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid

C16H23NO3 — CID 120550293

IUPAC2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid
SMILESCC(C)CC(C)NC(=O)CCc1ccccc1C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)10-12(3)17-15(18)9-8-13-6-4-5-7-14(13)16(19)20/h4-7,11-12H,8-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDNYDGEGFASHZOP-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.87
Rot. Bonds7

About 2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid

2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid (PubChem CID 120550293) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid
PubChem CID120550293
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid
SMILESCC(C)CC(C)NC(=O)CCc1ccccc1C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)10-12(3)17-15(18)9-8-13-6-4-5-7-14(13)16(19)20/h4-7,11-12H,8-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDNYDGEGFASHZOP-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylpentan-2-ylcarbamoyl)benzoic acid
CID 43529160
2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid
CID 120552490
2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 120550055
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742
2-(5-methylhexyl)benzoic acid
CID 122392323
2-[(2S)-2-(carboxyamino)propyl]benzoic acid
CID 69006409
2-[2-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]ethyl]benzoic acid
CID 115923717
2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid
CID 57078839
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
2-(6-methylheptyl)benzoic acid
CID 23133407
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid (CID 120550293) is 2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid is CC(C)CC(C)NC(=O)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid?
The InChIKey is DNYDGEGFASHZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)10-12(3)17-15(18)9-8-13-6-4-5-7-14(13)16(19)20/h4-7,11-12H,8-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid?
2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120550293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).