(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid

C10H20N2O5 — CID 59763153

IUPAC(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid
SMILESCC(C)(C)N[C@H](O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C10H20N2O5/c1-10(2,3)12-9(17)11-6(8(15)16)4-5-7(13)14/h6,9,11-12,17H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,9+/m0/s1
InChIKeyUFSQYNHGXPVXMT-IMTBSYHQSA-N
MW248.28 g/mol
LogP-0.44
Rot. Bonds7

About (2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid

(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid (PubChem CID 59763153) has the molecular formula C10H20N2O5 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid
PubChem CID59763153
Molecular FormulaC10H20N2O5
Molecular Weight248.28 g/mol
Exact Mass248.14
IUPAC Name(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid
SMILESCC(C)(C)N[C@H](O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C10H20N2O5/c1-10(2,3)12-9(17)11-6(8(15)16)4-5-7(13)14/h6,9,11-12,17H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,9+/m0/s1
InChIKeyUFSQYNHGXPVXMT-IMTBSYHQSA-N
XLogP-0.44
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dihydroxyethylamino)pentanedioic acid
CID 87961952
2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid
CID 134300874
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 164588662
(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
CID 162074248
(2S)-2-(1-fluoropropylamino)pentanedioic acid
CID 174597643
(2R)-2-acetamidopentanedioic acid
CID 161394708
2-(tert-butylamino)-4-hydroxybutanoic acid
CID 83695715
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
2-[(dimethylamino)methylamino]pentanedioic acid
CID 175015429
(2R)-2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid
CID 102061405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid (CID 59763153) is (2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid is CC(C)(C)N[C@H](O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid?
The InChIKey is UFSQYNHGXPVXMT-IMTBSYHQSA-N. The full InChI is InChI=1S/C10H20N2O5/c1-10(2,3)12-9(17)11-6(8(15)16)4-5-7(13)14/h6,9,11-12,17H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,9+/m0/s1.
What are the key properties of (2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid?
(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid has a molecular weight of 248.28 g/mol, XLogP of -0.44, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid is sourced from PubChem (CID 59763153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).