(4S)-4-acetamido-5-oxopentanoic acid

C7H11NO4 — CID 57465512

IUPAC(4S)-4-acetamido-5-oxopentanoic acid
SMILESCC(=O)N[C@H](C=O)CCC(=O)O
InChIInChI=1S/C7H11NO4/c1-5(10)8-6(4-9)2-3-7(11)12/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
InChIKeyGVFSXHQRXWYSCJ-LURJTMIESA-N
MW173.17 g/mol
LogP-0.45
Rot. Bonds5

About (4S)-4-acetamido-5-oxopentanoic acid

(4S)-4-acetamido-5-oxopentanoic acid (PubChem CID 57465512) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (4S)-4-acetamido-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-acetamido-5-oxopentanoic acid
PubChem CID57465512
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(4S)-4-acetamido-5-oxopentanoic acid
SMILESCC(=O)N[C@H](C=O)CCC(=O)O
InChIInChI=1S/C7H11NO4/c1-5(10)8-6(4-9)2-3-7(11)12/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
InChIKeyGVFSXHQRXWYSCJ-LURJTMIESA-N
XLogP-0.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid
CID 172694165
(4R)-4-(3-aminopropanoylamino)-5-oxopentanoic acid
CID 122462104
(4S)-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 22885522
(4S)-4-(carboxymethylamino)-5-oxopentanoic acid
CID 177256795
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 91597778
(4S)-4-(methoxyamino)-5-oxopentanoic acid
CID 118398676
N-[(2S)-1-oxobutan-2-yl]acetamide
CID 55299338
N-[(2S)-6-amino-1-oxohexan-2-yl]acetamide
CID 18642221
(2R)-2-acetamidopentanedioic acid
CID 161394708
4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 170734002
(4S)-4-acetamido-5-fluoropentanoic acid
CID 13477559
4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 173301727

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-oxopentanoic acid?
The IUPAC name of (4S)-4-acetamido-5-oxopentanoic acid (CID 57465512) is (4S)-4-acetamido-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-acetamido-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-acetamido-5-oxopentanoic acid is CC(=O)N[C@H](C=O)CCC(=O)O.
What is the InChIKey of (4S)-4-acetamido-5-oxopentanoic acid?
The InChIKey is GVFSXHQRXWYSCJ-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(10)8-6(4-9)2-3-7(11)12/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1.
What are the key properties of (4S)-4-acetamido-5-oxopentanoic acid?
(4S)-4-acetamido-5-oxopentanoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-oxopentanoic acid is sourced from PubChem (CID 57465512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).