(2S)-2-acetamido-5-oxopentanoate

C7H10NO4- — CID 6857435

IUPAC(2S)-2-acetamido-5-oxopentanoate
SMILESCC(=O)N[C@@H](CCC=O)C(=O)[O-]
InChIInChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1
InChIKeyBCPSFKBPHHBDAI-LURJTMIESA-M
MW172.16 g/mol
LogP-1.78
Rot. Bonds5

About (2S)-2-acetamido-5-oxopentanoate

(2S)-2-acetamido-5-oxopentanoate (PubChem CID 6857435) has the molecular formula C7H10NO4- and a molecular weight of 172.16 g/mol. Its IUPAC name is (2S)-2-acetamido-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-5-oxopentanoate
PubChem CID6857435
Molecular FormulaC7H10NO4-
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name(2S)-2-acetamido-5-oxopentanoate
SMILESCC(=O)N[C@@H](CCC=O)C(=O)[O-]
InChIInChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1
InChIKeyBCPSFKBPHHBDAI-LURJTMIESA-M
XLogP-1.78
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Acetyl-L-glutamic acid
CID 70914
N-acetylglutamic acid
CID 185
N-Acetyl-L-glutamate 5-semialdehyde
CID 192878
N-acetyl-L-glutamate(2-)
CID 1549099
(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid
CID 440848
N-Acetyl-D-glutamic acid
CID 1560015
(2S)-2-formamidopentanedioate
CID 5459967
N-succinyl-L-glutamic 5-semialdehyde(2-)
CID 25244043
CID 905
CID 905
n-Acetyl-d-glutamate
CID 1560014
(2S)-2-acetamido-5-amino-5-oxopentanoate
CID 6999103
N-acetyl-D-glutaminate
CID 36691075

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-oxopentanoate?
The IUPAC name of (2S)-2-acetamido-5-oxopentanoate (CID 6857435) is (2S)-2-acetamido-5-oxopentanoate.
What is the SMILES notation for (2S)-2-acetamido-5-oxopentanoate?
The canonical SMILES for (2S)-2-acetamido-5-oxopentanoate is CC(=O)N[C@@H](CCC=O)C(=O)[O-].
What is the InChIKey of (2S)-2-acetamido-5-oxopentanoate?
The InChIKey is BCPSFKBPHHBDAI-LURJTMIESA-M. The full InChI is InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-acetamido-5-oxopentanoate?
(2S)-2-acetamido-5-oxopentanoate has a molecular weight of 172.16 g/mol, XLogP of -1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-5-oxopentanoate is sourced from PubChem (CID 6857435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).