2-[bis(1-carboxyethyl)amino]butanedioic acid

C10H15NO8 — CID 22280246

IUPAC2-[bis(1-carboxyethyl)amino]butanedioic acid
SMILESCC(C(=O)O)N(C(C)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO8/c1-4(8(14)15)11(5(2)9(16)17)6(10(18)19)3-7(12)13/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyVXERSWNVWOWDNO-UHFFFAOYSA-N
MW277.23 g/mol
LogP-0.84
Rot. Bonds8

About 2-[bis(1-carboxyethyl)amino]butanedioic acid

2-[bis(1-carboxyethyl)amino]butanedioic acid (PubChem CID 22280246) has the molecular formula C10H15NO8 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-[bis(1-carboxyethyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[bis(1-carboxyethyl)amino]butanedioic acid
PubChem CID22280246
Molecular FormulaC10H15NO8
Molecular Weight277.23 g/mol
Exact Mass277.08
IUPAC Name2-[bis(1-carboxyethyl)amino]butanedioic acid
SMILESCC(C(=O)O)N(C(C)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO8/c1-4(8(14)15)11(5(2)9(16)17)6(10(18)19)3-7(12)13/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyVXERSWNVWOWDNO-UHFFFAOYSA-N
XLogP-0.84
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl aspartic acid
CID 12774059
Aspartic acid, N,N-dimethyl-
CID 331530
2-(Pyrrolidin-1-yl)butanedioic acid
CID 201380
Iminodisuccinic acid
CID 131409
1-Pyrrolidinesuccinic acid, beta-methyl ester, DL-
CID 201381
(2S)-4-(tert-butoxy)-2-(dimethylamino)-4-oxobutanoic acid
CID 59154478
1-Aspartate-n,n-diacetate
CID 9878179
Bis(carboxymethyl)aminosuccinic acid
CID 9816359
Tetrasodium dicarboxymethyl aspartate
CID 71587123
(2S)-2-(dimethylamino)-4-methoxy-4-oxobutanoicacidhydrochloride
CID 155943720
(2R)-4-(tert-butoxy)-2-(dimethylamino)-4-oxobutanoic acid
CID 165880804
2-(Piperidin-1-yl)succinic acid
CID 12615274

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxyethyl)amino]butanedioic acid?
The IUPAC name of 2-[bis(1-carboxyethyl)amino]butanedioic acid (CID 22280246) is 2-[bis(1-carboxyethyl)amino]butanedioic acid.
What is the SMILES notation for 2-[bis(1-carboxyethyl)amino]butanedioic acid?
The canonical SMILES for 2-[bis(1-carboxyethyl)amino]butanedioic acid is CC(C(=O)O)N(C(C)C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[bis(1-carboxyethyl)amino]butanedioic acid?
The InChIKey is VXERSWNVWOWDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO8/c1-4(8(14)15)11(5(2)9(16)17)6(10(18)19)3-7(12)13/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[bis(1-carboxyethyl)amino]butanedioic acid?
2-[bis(1-carboxyethyl)amino]butanedioic acid has a molecular weight of 277.23 g/mol, XLogP of -0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxyethyl)amino]butanedioic acid is sourced from PubChem (CID 22280246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).