(2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate

C9H11NO6-2 — CID 25244043

IUPAC(2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate
SMILESO=CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1
InChIKeyXTOKIEIBKARFSZ-LURJTMIESA-L
MW229.19 g/mol
LogP-3.27
Rot. Bonds8

About (2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate

(2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate (PubChem CID 25244043) has the molecular formula C9H11NO6-2 and a molecular weight of 229.19 g/mol. Its IUPAC name is (2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate
PubChem CID25244043
Molecular FormulaC9H11NO6-2
Molecular Weight229.19 g/mol
Exact Mass229.06
IUPAC Name(2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate
SMILESO=CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1
InChIKeyXTOKIEIBKARFSZ-LURJTMIESA-L
XLogP-3.27
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-3.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate
CID 25245674
disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
CID 86593470
disodium;(2S)-2-(undec-10-enoylamino)pentanedioate
CID 169423507
(2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 134482695
(2S)-2-(butanoylamino)-5-oxopentanoic acid
CID 174872507
2-(butanoylamino)-5-oxopentanoic acid
CID 123955857
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285
disodium;2-acetamidopentanedioate
CID 18539436
2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
CID 140657755
2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate
CID 140657757
tetralithium;(2S)-2-[[2-[[(1S)-1,3-dicarboxylatopropyl]amino]-2-oxoacetyl]amino]pentanedioate
CID 162517555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate?
The IUPAC name of (2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate (CID 25244043) is (2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate.
What is the SMILES notation for (2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate?
The canonical SMILES for (2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate is O=CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate?
The InChIKey is XTOKIEIBKARFSZ-LURJTMIESA-L. The full InChI is InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1.
What are the key properties of (2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate?
(2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate has a molecular weight of 229.19 g/mol, XLogP of -3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate is sourced from PubChem (CID 25244043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).