2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid

C9H17NO5 — CID 134300874

IUPAC2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid
SMILESCC(C)C(O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO5/c1-5(2)8(13)10-6(9(14)15)3-4-7(11)12/h5-6,8,10,13H,3-4H2,1-2H3,(H,11,12)(H,14,15)
InChIKeyLTILRFQCZYSENP-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.13
Rot. Bonds7

About 2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid

2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid (PubChem CID 134300874) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid
PubChem CID134300874
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid
SMILESCC(C)C(O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO5/c1-5(2)8(13)10-6(9(14)15)3-4-7(11)12/h5-6,8,10,13H,3-4H2,1-2H3,(H,11,12)(H,14,15)
InChIKeyLTILRFQCZYSENP-UHFFFAOYSA-N
XLogP-0.13
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid
CID 88507731
(2S)-2-(1-fluoropropylamino)pentanedioic acid
CID 174597643
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683
(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid
CID 59763153
(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid
CID 176727519
(2S)-2-(heptadecan-2-ylamino)pentanedioic acid
CID 121284331
calcium;hydride;2-methylpentanedioic acid
CID 173414295
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2R)-2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid
CID 102061405
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-(bromoamino)pentanedioic acid
CID 54027690
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid?
The IUPAC name of 2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid (CID 134300874) is 2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid is CC(C)C(O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid?
The InChIKey is LTILRFQCZYSENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-5(2)8(13)10-6(9(14)15)3-4-7(11)12/h5-6,8,10,13H,3-4H2,1-2H3,(H,11,12)(H,14,15).
What are the key properties of 2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid?
2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid has a molecular weight of 219.24 g/mol, XLogP of -0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid is sourced from PubChem (CID 134300874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).