(2S)-2-(tert-butylcarbamoylamino)pentanedioic acid

C10H18N2O5 — CID 10800434

IUPAC(2S)-2-(tert-butylcarbamoylamino)pentanedioic acid
SMILESCC(C)(C)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-10(2,3)12-9(17)11-6(8(15)16)4-5-7(13)14/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H2,11,12,17)/t6-/m0/s1
InChIKeyXAPAQHHMDMREJH-LURJTMIESA-N
MW246.26 g/mol
LogP0.40
Rot. Bonds5

About (2S)-2-(tert-butylcarbamoylamino)pentanedioic acid

(2S)-2-(tert-butylcarbamoylamino)pentanedioic acid (PubChem CID 10800434) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2S)-2-(tert-butylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(tert-butylcarbamoylamino)pentanedioic acid
PubChem CID10800434
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name(2S)-2-(tert-butylcarbamoylamino)pentanedioic acid
SMILESCC(C)(C)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-10(2,3)12-9(17)11-6(8(15)16)4-5-7(13)14/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H2,11,12,17)/t6-/m0/s1
InChIKeyXAPAQHHMDMREJH-LURJTMIESA-N
XLogP0.40
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylcarbamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(tert-butylcarbamoylamino)pentanedioic acid (CID 10800434) is (2S)-2-(tert-butylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(tert-butylcarbamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(tert-butylcarbamoylamino)pentanedioic acid is CC(C)(C)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(tert-butylcarbamoylamino)pentanedioic acid?
The InChIKey is XAPAQHHMDMREJH-LURJTMIESA-N. The full InChI is InChI=1S/C10H18N2O5/c1-10(2,3)12-9(17)11-6(8(15)16)4-5-7(13)14/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H2,11,12,17)/t6-/m0/s1.
What are the key properties of (2S)-2-(tert-butylcarbamoylamino)pentanedioic acid?
(2S)-2-(tert-butylcarbamoylamino)pentanedioic acid has a molecular weight of 246.26 g/mol, XLogP of 0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 10800434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).