4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid

C12H22N2O7 — CID 118326415

IUPAC4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid
SMILESCCN(CC)C(C(=O)O)C(O)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H22N2O7/c1-3-14(4-2)11(12(20)21)8(15)5-13(6-9(16)17)7-10(18)19/h8,11,15H,3-7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyVFJDKNZZWQNECW-UHFFFAOYSA-N
MW306.31 g/mol
LogP-1.39
Rot. Bonds11

About 4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid

4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid (PubChem CID 118326415) has the molecular formula C12H22N2O7 and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid
PubChem CID118326415
Molecular FormulaC12H22N2O7
Molecular Weight306.31 g/mol
Exact Mass306.14
IUPAC Name4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid
SMILESCCN(CC)C(C(=O)O)C(O)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H22N2O7/c1-3-14(4-2)11(12(20)21)8(15)5-13(6-9(16)17)7-10(18)19/h8,11,15H,3-7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyVFJDKNZZWQNECW-UHFFFAOYSA-N
XLogP-1.39
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid?
The IUPAC name of 4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid (CID 118326415) is 4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid is CCN(CC)C(C(=O)O)C(O)CN(CC(=O)O)CC(=O)O.
What is the InChIKey of 4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid?
The InChIKey is VFJDKNZZWQNECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O7/c1-3-14(4-2)11(12(20)21)8(15)5-13(6-9(16)17)7-10(18)19/h8,11,15H,3-7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid?
4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid has a molecular weight of 306.31 g/mol, XLogP of -1.39, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(carboxymethyl)amino]-2-(diethylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 118326415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).