2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid

C9H17NO6 — CID 146433939

IUPAC2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid
SMILESCC(CO)(CO)NCC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO6/c1-9(4-11,5-12)10-3-6(8(15)16)2-7(13)14/h6,10-12H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyKXXYVEQTWYWPHB-UHFFFAOYSA-N
MW235.24 g/mol
LogP-1.51
Rot. Bonds8

About 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid

2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid (PubChem CID 146433939) has the molecular formula C9H17NO6 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid
PubChem CID146433939
Molecular FormulaC9H17NO6
Molecular Weight235.24 g/mol
Exact Mass235.11
IUPAC Name2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid
SMILESCC(CO)(CO)NCC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO6/c1-9(4-11,5-12)10-3-6(8(15)16)2-7(13)14/h6,10-12H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyKXXYVEQTWYWPHB-UHFFFAOYSA-N
XLogP-1.51
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylaminomethyl)butanedioic acid
CID 84651177
2-[(2,2,3-trimethylbutylamino)methyl]butanedioic acid
CID 115144686
2-(3,3-dimethylbutyl)butanedioic acid
CID 87993022
(2S)-2-ethylbutanedioic acid
CID 6997245
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pentanoic acid
CID 103261470
2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-hydroxyacetic acid
CID 87824147
2-methyl-2-(2-methylbutylamino)propane-1,3-diol
CID 75525332
trisodium;hydride;propane-1,2,3-tricarboxylic acid;hydrate
CID 173458635
(2S)-2-propylbutanedioic acid
CID 12648185
2-(5-methylhexyl)butanedioic acid
CID 174966499

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid?
The IUPAC name of 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid (CID 146433939) is 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid.
What is the SMILES notation for 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid?
The canonical SMILES for 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid is CC(CO)(CO)NCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid?
The InChIKey is KXXYVEQTWYWPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6/c1-9(4-11,5-12)10-3-6(8(15)16)2-7(13)14/h6,10-12H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid?
2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid has a molecular weight of 235.24 g/mol, XLogP of -1.51, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]butanedioic acid is sourced from PubChem (CID 146433939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).