(3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid

C19H21NO4 — CID 100816000

IUPAC(3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid
SMILESCOCc1cccc(NC(=O)C[C@@H](CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C19H21NO4/c1-24-13-14-6-5-9-17(10-14)20-18(21)11-16(12-19(22)23)15-7-3-2-4-8-15/h2-10,16H,11-13H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyOQPMAOPFKACGPA-INIZCTEOSA-N
MW327.38 g/mol
LogP3.42
Rot. Bonds8

About (3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid

(3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid (PubChem CID 100816000) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid
PubChem CID100816000
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid
SMILESCOCc1cccc(NC(=O)C[C@@H](CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C19H21NO4/c1-24-13-14-6-5-9-17(10-14)20-18(21)11-16(12-19(22)23)15-7-3-2-4-8-15/h2-10,16H,11-13H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyOQPMAOPFKACGPA-INIZCTEOSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
4-amino-N-[3-(methoxymethyl)phenyl]-3-methylbutanamide
CID 81075773
5-(4-methoxyanilino)-5-oxo-3-phenylpentanoic acid
CID 2812800
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
3-[ethyl-[[3-(methoxymethyl)phenyl]carbamoyl]amino]butanoic acid
CID 62827525
(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid
CID 54964892
2-(1-hydroxycyclopentyl)-N-[3-(methoxymethyl)phenyl]acetamide
CID 111430510
4-benzamido-N-[3-(methoxymethyl)phenyl]benzamide
CID 32639408
4-amino-N-[3-(methoxymethyl)phenyl]butanamide
CID 43698497
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
1-(1-hydroxy-4-methylpentan-2-yl)-3-[3-(methoxymethyl)phenyl]urea
CID 111113064
N-[3-(methoxymethyl)phenyl]-4-(propan-2-ylamino)butanamide
CID 54927883

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid?
The IUPAC name of (3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid (CID 100816000) is (3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for (3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for (3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid is COCc1cccc(NC(=O)C[C@@H](CC(=O)O)c2ccccc2)c1.
What is the InChIKey of (3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid?
The InChIKey is OQPMAOPFKACGPA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO4/c1-24-13-14-6-5-9-17(10-14)20-18(21)11-16(12-19(22)23)15-7-3-2-4-8-15/h2-10,16H,11-13H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid?
(3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 100816000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).