(3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid

C10H20N2O4 — CID 165174475

IUPAC(3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid
SMILESCC(C)(C)NC(=O)COC[C@@H](N)CC(=O)O
InChIInChI=1S/C10H20N2O4/c1-10(2,3)12-8(13)6-16-5-7(11)4-9(14)15/h7H,4-6,11H2,1-3H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeySKKAONRNJXLGRU-ZETCQYMHSA-N
MW232.28 g/mol
LogP-0.28
Rot. Bonds6

About (3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid

(3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid (PubChem CID 165174475) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid
PubChem CID165174475
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name(3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid
SMILESCC(C)(C)NC(=O)COC[C@@H](N)CC(=O)O
InChIInChI=1S/C10H20N2O4/c1-10(2,3)12-8(13)6-16-5-7(11)4-9(14)15/h7H,4-6,11H2,1-3H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeySKKAONRNJXLGRU-ZETCQYMHSA-N
XLogP-0.28
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid?
The IUPAC name of (3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid (CID 165174475) is (3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid is CC(C)(C)NC(=O)COC[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid?
The InChIKey is SKKAONRNJXLGRU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-10(2,3)12-8(13)6-16-5-7(11)4-9(14)15/h7H,4-6,11H2,1-3H3,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid?
(3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid has a molecular weight of 232.28 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[2-(tert-butylamino)-2-oxoethoxy]butanoic acid is sourced from PubChem (CID 165174475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).