(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid

C13H16N2O5 — CID 10265651

IUPAC(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid
SMILESCC(=O)Nc1ccc(OC(=O)[C@@H](N)CCC(=O)O)cc1
InChIInChI=1S/C13H16N2O5/c1-8(16)15-9-2-4-10(5-3-9)20-13(19)11(14)6-7-12(17)18/h2-5,11H,6-7,14H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyNCHMETTXOJFDHO-NSHDSACASA-N
MW280.28 g/mol
LogP0.74
Rot. Bonds6

About (4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid

(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid (PubChem CID 10265651) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid
PubChem CID10265651
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid
SMILESCC(=O)Nc1ccc(OC(=O)[C@@H](N)CCC(=O)O)cc1
InChIInChI=1S/C13H16N2O5/c1-8(16)15-9-2-4-10(5-3-9)20-13(19)11(14)6-7-12(17)18/h2-5,11H,6-7,14H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyNCHMETTXOJFDHO-NSHDSACASA-N
XLogP0.74
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797
(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 56673393
4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid
CID 173408629
bis(4-acetamidophenyl) propanedioate
CID 58435595
5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid
CID 89168190
4-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 64895789
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 51152582
(4R)-5-acetylperoxy-4-amino-5-oxopentanoic acid
CID 141485136
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59903928
(2R)-N-(4-acetamidophenyl)-2-aminopentanamide
CID 113263757

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid (CID 10265651) is (4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid is CC(=O)Nc1ccc(OC(=O)[C@@H](N)CCC(=O)O)cc1.
What is the InChIKey of (4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid?
The InChIKey is NCHMETTXOJFDHO-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(16)15-9-2-4-10(5-3-9)20-13(19)11(14)6-7-12(17)18/h2-5,11H,6-7,14H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid?
(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid is sourced from PubChem (CID 10265651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).