2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid

C12H20N2O8 — CID 20789776

IUPAC2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid
SMILESCC(C)(CC(NCC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O8/c1-12(2,14-6(10(19)20)3-8(15)16)4-7(11(21)22)13-5-9(17)18/h6-7,13-14H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyYRBOLJJYFWNYGS-UHFFFAOYSA-N
MW320.30 g/mol
LogP-1.20
Rot. Bonds11

About 2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid

2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid (PubChem CID 20789776) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid
PubChem CID20789776
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid
SMILESCC(C)(CC(NCC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O8/c1-12(2,14-6(10(19)20)3-8(15)16)4-7(11(21)22)13-5-9(17)18/h6-7,13-14H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyYRBOLJJYFWNYGS-UHFFFAOYSA-N
XLogP-1.20
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.30
LogP ≤ 5-1.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-(trifluoromethylamino)butanedioic acid
CID 89310094
(2S)-2-(carboxymethylamino)-4-methylpentanoic acid
CID 15691184
2-(2,2,4-trimethylpentylamino)butanedioic acid
CID 115144502
ethene;2-(methylamino)butanedioic acid
CID 174781740
2,3-bis(carboxymethylamino)propanoic acid
CID 10922022
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
azane;2-(carboxymethylamino)pentanedioic acid;iron
CID 174849848
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
2-[(1-hydroxy-2-methylpropan-2-yl)amino]pentanoic acid
CID 83038793
(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129078576
2-[(4-amino-5-oxohexanoyl)amino]butanedioic acid
CID 58892230
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid?
The IUPAC name of 2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid (CID 20789776) is 2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid is CC(C)(CC(NCC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid?
The InChIKey is YRBOLJJYFWNYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8/c1-12(2,14-6(10(19)20)3-8(15)16)4-7(11(21)22)13-5-9(17)18/h6-7,13-14H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid?
2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid has a molecular weight of 320.30 g/mol, XLogP of -1.20, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid is sourced from PubChem (CID 20789776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).