2-[[(1S)-1-carboxyethyl]amino]propanedioic acid

C6H9NO6 — CID 87604666

IUPAC2-[[(1S)-1-carboxyethyl]amino]propanedioic acid
SMILESC[C@H](NC(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO6/c1-2(4(8)9)7-3(5(10)11)6(12)13/h2-3,7H,1H3,(H,8,9)(H,10,11)(H,12,13)/t2-/m0/s1
InChIKeyZOEHRTNFNALLOL-REOHCLBHSA-N
MW191.14 g/mol
LogP-1.41
Rot. Bonds5

About 2-[[(1S)-1-carboxyethyl]amino]propanedioic acid

2-[[(1S)-1-carboxyethyl]amino]propanedioic acid (PubChem CID 87604666) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxyethyl]amino]propanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxyethyl]amino]propanedioic acid
PubChem CID87604666
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Name2-[[(1S)-1-carboxyethyl]amino]propanedioic acid
SMILESC[C@H](NC(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO6/c1-2(4(8)9)7-3(5(10)11)6(12)13/h2-3,7H,1H3,(H,8,9)(H,10,11)(H,12,13)/t2-/m0/s1
InChIKeyZOEHRTNFNALLOL-REOHCLBHSA-N
XLogP-1.41
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxyethyl]amino]propanedioic acid?
The IUPAC name of 2-[[(1S)-1-carboxyethyl]amino]propanedioic acid (CID 87604666) is 2-[[(1S)-1-carboxyethyl]amino]propanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxyethyl]amino]propanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxyethyl]amino]propanedioic acid is C[C@H](NC(C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxyethyl]amino]propanedioic acid?
The InChIKey is ZOEHRTNFNALLOL-REOHCLBHSA-N. The full InChI is InChI=1S/C6H9NO6/c1-2(4(8)9)7-3(5(10)11)6(12)13/h2-3,7H,1H3,(H,8,9)(H,10,11)(H,12,13)/t2-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxyethyl]amino]propanedioic acid?
2-[[(1S)-1-carboxyethyl]amino]propanedioic acid has a molecular weight of 191.14 g/mol, XLogP of -1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxyethyl]amino]propanedioic acid is sourced from PubChem (CID 87604666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).