(2S)-2-(tert-butylamino)butanedioic acid

C8H15NO4 — CID 54535053

IUPAC(2S)-2-(tert-butylamino)butanedioic acid
SMILESCC(C)(C)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-8(2,3)9-5(7(12)13)4-6(10)11/h5,9H,4H2,1-3H3,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyYZERVNLVMDDUJH-YFKPBYRVSA-N
MW189.21 g/mol
LogP0.30
Rot. Bonds4

About (2S)-2-(tert-butylamino)butanedioic acid

(2S)-2-(tert-butylamino)butanedioic acid (PubChem CID 54535053) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (2S)-2-(tert-butylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(tert-butylamino)butanedioic acid
PubChem CID54535053
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(2S)-2-(tert-butylamino)butanedioic acid
SMILESCC(C)(C)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-8(2,3)9-5(7(12)13)4-6(10)11/h5,9H,4H2,1-3H3,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyYZERVNLVMDDUJH-YFKPBYRVSA-N
XLogP0.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylamino)butanedioic acid?
The IUPAC name of (2S)-2-(tert-butylamino)butanedioic acid (CID 54535053) is (2S)-2-(tert-butylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(tert-butylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(tert-butylamino)butanedioic acid is CC(C)(C)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(tert-butylamino)butanedioic acid?
The InChIKey is YZERVNLVMDDUJH-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15NO4/c1-8(2,3)9-5(7(12)13)4-6(10)11/h5,9H,4H2,1-3H3,(H,10,11)(H,12,13)/t5-/m0/s1.
What are the key properties of (2S)-2-(tert-butylamino)butanedioic acid?
(2S)-2-(tert-butylamino)butanedioic acid has a molecular weight of 189.21 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylamino)butanedioic acid is sourced from PubChem (CID 54535053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).