(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide

C13H27N3O2 — CID 11379871

IUPAC(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-8(2)7-9(14)11(17)16-10(12(18)15-6)13(3,4)5/h8-10H,7,14H2,1-6H3,(H,15,18)(H,16,17)/t9-,10+/m0/s1
InChIKeySUFUXERBHBKUOK-VHSXEESVSA-N
MW257.38 g/mol
LogP0.64
Rot. Bonds5

About (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 11379871) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide
PubChem CID11379871
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-8(2)7-9(14)11(17)16-10(12(18)15-6)13(3,4)5/h8-10H,7,14H2,1-6H3,(H,15,18)(H,16,17)/t9-,10+/m0/s1
InChIKeySUFUXERBHBKUOK-VHSXEESVSA-N
XLogP0.64
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.64
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-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide (CID 11379871) is (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide is CNC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide?
The InChIKey is SUFUXERBHBKUOK-VHSXEESVSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-8(2)7-9(14)11(17)16-10(12(18)15-6)13(3,4)5/h8-10H,7,14H2,1-6H3,(H,15,18)(H,16,17)/t9-,10+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide?
(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 257.38 g/mol, XLogP of 0.64, 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-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 11379871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).