(2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid

C8H12NO9P — CID 46225855

IUPAC(2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CP(=O)(O)CC(=O)O)C(=O)O
InChIInChI=1S/C8H12NO9P/c10-5(2-19(17,18)3-7(13)14)9-4(8(15)16)1-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-/m0/s1
InChIKeyPEEDSLMOZKNZER-BYPYZUCNSA-N
MW297.16 g/mol
LogP-1.61
Rot. Bonds8

About (2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid

(2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid (PubChem CID 46225855) has the molecular formula C8H12NO9P and a molecular weight of 297.16 g/mol. Its IUPAC name is (2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid
PubChem CID46225855
Molecular FormulaC8H12NO9P
Molecular Weight297.16 g/mol
Exact Mass297.02
IUPAC Name(2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CP(=O)(O)CC(=O)O)C(=O)O
InChIInChI=1S/C8H12NO9P/c10-5(2-19(17,18)3-7(13)14)9-4(8(15)16)1-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-/m0/s1
InChIKeyPEEDSLMOZKNZER-BYPYZUCNSA-N
XLogP-1.61
TPSA178.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid (CID 46225855) is (2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)CP(=O)(O)CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid?
The InChIKey is PEEDSLMOZKNZER-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H12NO9P/c10-5(2-19(17,18)3-7(13)14)9-4(8(15)16)1-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-/m0/s1.
What are the key properties of (2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid has a molecular weight of 297.16 g/mol, XLogP of -1.61, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid is sourced from PubChem (CID 46225855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).