3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid

C6H9NO5 — CID 87248513

IUPAC3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid
SMILESC[C@H](NC(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c1-3(6(11)12)7-4(8)2-5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t3-/m0/s1
InChIKeyAZKKNWAHCAZDCU-VKHMYHEASA-N
MW175.14 g/mol
LogP-0.95
Rot. Bonds4

About 3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid

3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid (PubChem CID 87248513) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is 3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid
PubChem CID87248513
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid
SMILESC[C@H](NC(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c1-3(6(11)12)7-4(8)2-5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t3-/m0/s1
InChIKeyAZKKNWAHCAZDCU-VKHMYHEASA-N
XLogP-0.95
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid (CID 87248513) is 3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid is C[C@H](NC(=O)CC(=O)O)C(=O)O.
What is the InChIKey of 3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid?
The InChIKey is AZKKNWAHCAZDCU-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9NO5/c1-3(6(11)12)7-4(8)2-5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t3-/m0/s1.
What are the key properties of 3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid?
3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid has a molecular weight of 175.14 g/mol, XLogP of -0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-carboxyethyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 87248513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).