(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide

C12H25N3O2 — CID 61155734

IUPAC(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCC(=O)NC(C)(C)C
InChIInChI=1S/C12H25N3O2/c1-8(2)6-9(13)11(17)14-7-10(16)15-12(3,4)5/h8-9H,6-7,13H2,1-5H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyWRTJUPGEMXCRDW-VIFPVBQESA-N
MW243.35 g/mol
LogP0.39
Rot. Bonds5

About (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide

(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide (PubChem CID 61155734) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide
PubChem CID61155734
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCC(=O)NC(C)(C)C
InChIInChI=1S/C12H25N3O2/c1-8(2)6-9(13)11(17)14-7-10(16)15-12(3,4)5/h8-9H,6-7,13H2,1-5H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyWRTJUPGEMXCRDW-VIFPVBQESA-N
XLogP0.39
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide (CID 61155734) is (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NCC(=O)NC(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide?
The InChIKey is WRTJUPGEMXCRDW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H25N3O2/c1-8(2)6-9(13)11(17)14-7-10(16)15-12(3,4)5/h8-9H,6-7,13H2,1-5H3,(H,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide?
(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide has a molecular weight of 243.35 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-4-methylpentanamide is sourced from PubChem (CID 61155734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).