(2S)-N'-butyl-2-(butylamino)pentanediamide

C13H27N3O2 — CID 102108641

IUPAC(2S)-N'-butyl-2-(butylamino)pentanediamide
SMILESCCCCNC(=O)CC[C@H](NCCCC)C(N)=O
InChIInChI=1S/C13H27N3O2/c1-3-5-9-15-11(13(14)18)7-8-12(17)16-10-6-4-2/h11,15H,3-10H2,1-2H3,(H2,14,18)(H,16,17)/t11-/m0/s1
InChIKeyQEZBFYQVLYAVEK-NSHDSACASA-N
MW257.38 g/mol
LogP0.93
Rot. Bonds11

About (2S)-N'-butyl-2-(butylamino)pentanediamide

(2S)-N'-butyl-2-(butylamino)pentanediamide (PubChem CID 102108641) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is (2S)-N'-butyl-2-(butylamino)pentanediamide.

Molecular Properties

Compound Name(2S)-N'-butyl-2-(butylamino)pentanediamide
PubChem CID102108641
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name(2S)-N'-butyl-2-(butylamino)pentanediamide
SMILESCCCCNC(=O)CC[C@H](NCCCC)C(N)=O
InChIInChI=1S/C13H27N3O2/c1-3-5-9-15-11(13(14)18)7-8-12(17)16-10-6-4-2/h11,15H,3-10H2,1-2H3,(H2,14,18)(H,16,17)/t11-/m0/s1
InChIKeyQEZBFYQVLYAVEK-NSHDSACASA-N
XLogP0.93
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.93
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

2-(butylamino)butanamide
CID 62901736
2-(tridecylamino)octanamide
CID 154123950
N-butyl-4-(propan-2-ylamino)butanamide
CID 60851986
(2S)-2-[(2-aminoacetyl)amino]-N,N'-dibutylpentanediamide
CID 177434550
N'-butylbutanediamide
CID 12550556
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
2-(propylamino)octanamide
CID 60795649
2-(propylamino)nonanamide
CID 60796532
(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 139516786
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
N-butyl-7-methyloctanamide
CID 154028337

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-butyl-2-(butylamino)pentanediamide?
The IUPAC name of (2S)-N'-butyl-2-(butylamino)pentanediamide (CID 102108641) is (2S)-N'-butyl-2-(butylamino)pentanediamide.
What is the SMILES notation for (2S)-N'-butyl-2-(butylamino)pentanediamide?
The canonical SMILES for (2S)-N'-butyl-2-(butylamino)pentanediamide is CCCCNC(=O)CC[C@H](NCCCC)C(N)=O.
What is the InChIKey of (2S)-N'-butyl-2-(butylamino)pentanediamide?
The InChIKey is QEZBFYQVLYAVEK-NSHDSACASA-N. The full InChI is InChI=1S/C13H27N3O2/c1-3-5-9-15-11(13(14)18)7-8-12(17)16-10-6-4-2/h11,15H,3-10H2,1-2H3,(H2,14,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-N'-butyl-2-(butylamino)pentanediamide?
(2S)-N'-butyl-2-(butylamino)pentanediamide has a molecular weight of 257.38 g/mol, XLogP of 0.93, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-butyl-2-(butylamino)pentanediamide is sourced from PubChem (CID 102108641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).