3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide

C12H25N3O2 — CID 106096583

IUPAC3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide
SMILESCC(C)NCCCC(=O)NC(C)(C)CC(N)=O
InChIInChI=1S/C12H25N3O2/c1-9(2)14-7-5-6-11(17)15-12(3,4)8-10(13)16/h9,14H,5-8H2,1-4H3,(H2,13,16)(H,15,17)
InChIKeyRPTWSNVKPBFEKT-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.53
Rot. Bonds8

About 3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide

3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide (PubChem CID 106096583) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide.

Molecular Properties

Compound Name3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide
PubChem CID106096583
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide
SMILESCC(C)NCCCC(=O)NC(C)(C)CC(N)=O
InChIInChI=1S/C12H25N3O2/c1-9(2)14-7-5-6-11(17)15-12(3,4)8-10(13)16/h9,14H,5-8H2,1-4H3,(H2,13,16)(H,15,17)
InChIKeyRPTWSNVKPBFEKT-UHFFFAOYSA-N
XLogP0.53
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-methylpentanamide
CID 106096608
3-[3-(ethylamino)propanoylamino]-3-methylbutanamide
CID 106096656
methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate
CID 60850980
N-methyl-4-(propan-2-ylamino)butanamide
CID 21054795
3-(propan-2-ylamino)propanamide
CID 18768059
3-[(4-amino-3-methoxybutanoyl)amino]-3-methylbutanamide
CID 106096401
N-(2-methylpropyl)-4-(propan-2-ylamino)butanamide
CID 60850925
N-butyl-4-(propan-2-ylamino)butanamide
CID 60851986
5-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 114143104
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401
3-[(2-ethoxyacetyl)amino]-3-methylbutanamide
CID 104579494
3-(4-aminopentanoylamino)-3-methylbutanoic acid
CID 64683706

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide?
The IUPAC name of 3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide (CID 106096583) is 3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide.
What is the SMILES notation for 3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide?
The canonical SMILES for 3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide is CC(C)NCCCC(=O)NC(C)(C)CC(N)=O.
What is the InChIKey of 3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide?
The InChIKey is RPTWSNVKPBFEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-9(2)14-7-5-6-11(17)15-12(3,4)8-10(13)16/h9,14H,5-8H2,1-4H3,(H2,13,16)(H,15,17).
What are the key properties of 3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide?
3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide has a molecular weight of 243.35 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide is sourced from PubChem (CID 106096583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).