(4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid

C7H12NO8P — CID 54167976

IUPAC(4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid
SMILESCC(=O)OP(=O)(O)OC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C7H12NO8P/c1-4(9)15-17(13,14)16-7(12)5(8)2-3-6(10)11/h5H,2-3,8H2,1H3,(H,10,11)(H,13,14)/t5-/m0/s1
InChIKeyOSZGKRJEGNNKNP-YFKPBYRVSA-N
MW269.15 g/mol
LogP-0.61
Rot. Bonds6

About (4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid

(4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid (PubChem CID 54167976) has the molecular formula C7H12NO8P and a molecular weight of 269.15 g/mol. Its IUPAC name is (4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid
PubChem CID54167976
Molecular FormulaC7H12NO8P
Molecular Weight269.15 g/mol
Exact Mass269.03
IUPAC Name(4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid
SMILESCC(=O)OP(=O)(O)OC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C7H12NO8P/c1-4(9)15-17(13,14)16-7(12)5(8)2-3-6(10)11/h5H,2-3,8H2,1H3,(H,10,11)(H,13,14)/t5-/m0/s1
InChIKeyOSZGKRJEGNNKNP-YFKPBYRVSA-N
XLogP-0.61
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-acetylperoxy-4-amino-5-oxopentanoic acid
CID 141485136
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid
CID 19065649
(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate
CID 87553598
(2S)-2-aminopentanedioic acid;ethyl acetate
CID 159299141
(4S)-4-amino-5-chlorosyloxy-5-oxopentanoic acid
CID 172699968
2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate
CID 175446715
4,6-diamino-5-oxooctanoic acid
CID 87431132
(4R)-4-amino-5-oxohexanoic acid;(2S)-2-aminopentanedioic acid;methane
CID 163711224
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
4-amino-5-oxo-5-[2-(4-oxopentanoyloxy)ethoxy]pentanoic acid
CID 88870224

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid (CID 54167976) is (4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid is CC(=O)OP(=O)(O)OC(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid?
The InChIKey is OSZGKRJEGNNKNP-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12NO8P/c1-4(9)15-17(13,14)16-7(12)5(8)2-3-6(10)11/h5H,2-3,8H2,1H3,(H,10,11)(H,13,14)/t5-/m0/s1.
What are the key properties of (4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid?
(4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid has a molecular weight of 269.15 g/mol, XLogP of -0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[acetyloxy(hydroxy)phosphoryl]oxy-4-amino-5-oxopentanoic acid is sourced from PubChem (CID 54167976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).