(2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide

C12H26N4O2 — CID 82962028

IUPAC(2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide
SMILESCNCCCN(C)C(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H26N4O2/c1-9(2)11(13)12(18)15-8-10(17)16(4)7-5-6-14-3/h9,11,14H,5-8,13H2,1-4H3,(H,15,18)/t11-/m0/s1
InChIKeyJMFNELSNNJGXCV-NSHDSACASA-N
MW258.37 g/mol
LogP-0.85
Rot. Bonds8

About (2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide

(2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide (PubChem CID 82962028) has the molecular formula C12H26N4O2 and a molecular weight of 258.37 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide
PubChem CID82962028
Molecular FormulaC12H26N4O2
Molecular Weight258.37 g/mol
Exact Mass258.21
IUPAC Name(2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide
SMILESCNCCCN(C)C(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H26N4O2/c1-9(2)11(13)12(18)15-8-10(17)16(4)7-5-6-14-3/h9,11,14H,5-8,13H2,1-4H3,(H,15,18)/t11-/m0/s1
InChIKeyJMFNELSNNJGXCV-NSHDSACASA-N
XLogP-0.85
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide (CID 82962028) is (2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide is CNCCCN(C)C(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide?
The InChIKey is JMFNELSNNJGXCV-NSHDSACASA-N. The full InChI is InChI=1S/C12H26N4O2/c1-9(2)11(13)12(18)15-8-10(17)16(4)7-5-6-14-3/h9,11,14H,5-8,13H2,1-4H3,(H,15,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide has a molecular weight of 258.37 g/mol, XLogP of -0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 82962028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).