5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid

C17H23NO4 — CID 57187704

IUPAC5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid
SMILESCC(=O)N(C)[C@H](C)Cc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-12(18(3)13(2)19)11-14-7-9-15(10-8-14)16(20)5-4-6-17(21)22/h7-10,12H,4-6,11H2,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyHHVYKIXKEHUHCE-GFCCVEGCSA-N
MW305.37 g/mol
LogP2.53
Rot. Bonds8

About 5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid

5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid (PubChem CID 57187704) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid
PubChem CID57187704
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid
SMILESCC(=O)N(C)[C@H](C)Cc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-12(18(3)13(2)19)11-14-7-9-15(10-8-14)16(20)5-4-6-17(21)22/h7-10,12H,4-6,11H2,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyHHVYKIXKEHUHCE-GFCCVEGCSA-N
XLogP2.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid
CID 12850263
N-methyl-N-[1-(4-methylphenyl)propan-2-yl]acetamide
CID 165361906
6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid
CID 23503105
4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid
CID 122023178
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid
CID 142898116
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
CID 82502263
N-methyl-N-[(2S)-1-(3-phenylphenyl)propan-2-yl]acetamide
CID 121274891
4-[1-(4-hydroxyphenyl)propan-2-yl-propylamino]-1-phenylbutan-1-one
CID 70415403
3-[4-(3-methylbutanoyl)phenyl]propanoic acid
CID 94686145

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid (CID 57187704) is 5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid is CC(=O)N(C)[C@H](C)Cc1ccc(C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid?
The InChIKey is HHVYKIXKEHUHCE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(18(3)13(2)19)11-14-7-9-15(10-8-14)16(20)5-4-6-17(21)22/h7-10,12H,4-6,11H2,1-3H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid?
5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 57187704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).