4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid

C8H13NO7 — CID 21351899

IUPAC4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H13NO7/c10-5(1-2-6(11)12)9(3-7(13)14)4-8(15)16/h5,10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeySTEKXAQEAHFVQF-UHFFFAOYSA-N
MW235.19 g/mol
LogP-1.36
Rot. Bonds8

About 4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid

4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid (PubChem CID 21351899) has the molecular formula C8H13NO7 and a molecular weight of 235.19 g/mol. Its IUPAC name is 4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid
PubChem CID21351899
Molecular FormulaC8H13NO7
Molecular Weight235.19 g/mol
Exact Mass235.07
IUPAC Name4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H13NO7/c10-5(1-2-6(11)12)9(3-7(13)14)4-8(15)16/h5,10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeySTEKXAQEAHFVQF-UHFFFAOYSA-N
XLogP-1.36
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of 4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid (CID 21351899) is 4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid is O=C(O)CCC(O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid?
The InChIKey is STEKXAQEAHFVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO7/c10-5(1-2-6(11)12)9(3-7(13)14)4-8(15)16/h5,10H,1-4H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid?
4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid has a molecular weight of 235.19 g/mol, XLogP of -1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(carboxymethyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 21351899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).