(2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide

C12H23N3O4 — CID 82961450

IUPAC(2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NCC1COCCO1
InChIInChI=1S/C12H23N3O4/c1-8(2)11(13)12(17)15-6-10(16)14-5-9-7-18-3-4-19-9/h8-9,11H,3-7,13H2,1-2H3,(H,14,16)(H,15,17)/t9?,11-/m0/s1
InChIKeyKTDMZZQIRXZLJT-UMJHXOGRSA-N
MW273.33 g/mol
LogP-1.38
Rot. Bonds6

About (2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 82961450) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide
PubChem CID82961450
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NCC1COCCO1
InChIInChI=1S/C12H23N3O4/c1-8(2)11(13)12(17)15-6-10(16)14-5-9-7-18-3-4-19-9/h8-9,11H,3-7,13H2,1-2H3,(H,14,16)(H,15,17)/t9?,11-/m0/s1
InChIKeyKTDMZZQIRXZLJT-UMJHXOGRSA-N
XLogP-1.38
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(1,4-dioxan-2-ylmethyl)-3-methylbutanamide
CID 64676747
(2S)-2-amino-3-methyl-N-(oxolan-3-ylmethyl)butanamide
CID 61179026
2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide
CID 54907981
(2S)-2-amino-3-methyl-N-[2-[(4-methyloxan-4-yl)methylamino]-2-oxoethyl]butanamide
CID 103885066
2-amino-N-(1,4-dioxan-2-ylmethyl)-2-methylpropanamide
CID 61266429
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid
CID 61209591
N-(1,4-dioxan-2-ylmethyl)-2-hydrazinyl-2-oxoacetamide
CID 61023976
5-(1,4-dioxan-2-ylmethylamino)-5-oxopentanoic acid
CID 61023561
2-(1,4-dioxan-2-ylmethylamino)-N-propylpropanamide
CID 61024472
(2S)-2-amino-3-methyl-N-[2-[(3-methylcyclohexyl)methylamino]-2-oxoethyl]butanamide
CID 103884935
(2R)-2-amino-N-[(4-ethylmorpholin-2-yl)methyl]-3-methylbutanamide
CID 104921013

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide (CID 82961450) is (2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)NCC1COCCO1.
What is the InChIKey of (2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is KTDMZZQIRXZLJT-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-8(2)11(13)12(17)15-6-10(16)14-5-9-7-18-3-4-19-9/h8-9,11H,3-7,13H2,1-2H3,(H,14,16)(H,15,17)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 273.33 g/mol, XLogP of -1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82961450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).