(2S)-2-(3-carboxylatopropanoylamino)pentanedioate

C9H10NO7-3 — CID 25244383

IUPAC(2S)-2-(3-carboxylatopropanoylamino)pentanedioate
SMILESO=C([O-])CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1
InChIKeyJCNBNOQGFSXOML-YFKPBYRVSA-K
MW244.18 g/mol
LogP-4.72
Rot. Bonds8

About (2S)-2-(3-carboxylatopropanoylamino)pentanedioate

(2S)-2-(3-carboxylatopropanoylamino)pentanedioate (PubChem CID 25244383) has the molecular formula C9H10NO7-3 and a molecular weight of 244.18 g/mol. Its IUPAC name is (2S)-2-(3-carboxylatopropanoylamino)pentanedioate.

Molecular Properties

Compound Name(2S)-2-(3-carboxylatopropanoylamino)pentanedioate
PubChem CID25244383
Molecular FormulaC9H10NO7-3
Molecular Weight244.18 g/mol
Exact Mass244.05
IUPAC Name(2S)-2-(3-carboxylatopropanoylamino)pentanedioate
SMILESO=C([O-])CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1
InChIKeyJCNBNOQGFSXOML-YFKPBYRVSA-K
XLogP-4.72
TPSA149.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 5-4.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carboxylatopropanoylamino)pentanedioate?
The IUPAC name of (2S)-2-(3-carboxylatopropanoylamino)pentanedioate (CID 25244383) is (2S)-2-(3-carboxylatopropanoylamino)pentanedioate.
What is the SMILES notation for (2S)-2-(3-carboxylatopropanoylamino)pentanedioate?
The canonical SMILES for (2S)-2-(3-carboxylatopropanoylamino)pentanedioate is O=C([O-])CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-(3-carboxylatopropanoylamino)pentanedioate?
The InChIKey is JCNBNOQGFSXOML-YFKPBYRVSA-K. The full InChI is InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1.
What are the key properties of (2S)-2-(3-carboxylatopropanoylamino)pentanedioate?
(2S)-2-(3-carboxylatopropanoylamino)pentanedioate has a molecular weight of 244.18 g/mol, XLogP of -4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carboxylatopropanoylamino)pentanedioate is sourced from PubChem (CID 25244383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).