propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate

C15H28N2O4 — CID 59342794

IUPACpropan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate
SMILESCC(C)OC(=O)CCC(=O)NCCCCNC(=O)C(C)C
InChIInChI=1S/C15H28N2O4/c1-11(2)15(20)17-10-6-5-9-16-13(18)7-8-14(19)21-12(3)4/h11-12H,5-10H2,1-4H3,(H,16,18)(H,17,20)
InChIKeyNQRBAUFPPSAXJO-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.39
Rot. Bonds10

About propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate

propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate (PubChem CID 59342794) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate
PubChem CID59342794
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Namepropan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate
SMILESCC(C)OC(=O)CCC(=O)NCCCCNC(=O)C(C)C
InChIInChI=1S/C15H28N2O4/c1-11(2)15(20)17-10-6-5-9-16-13(18)7-8-14(19)21-12(3)4/h11-12H,5-10H2,1-4H3,(H,16,18)(H,17,20)
InChIKeyNQRBAUFPPSAXJO-UHFFFAOYSA-N
XLogP1.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoate
CID 135021489
Methyl 4-((3-(methylamino)-3-oxopropyl)amino)-4-oxobutanoate
CID 391821
2-Butyl N-trifluoroacetyl-2-methyl-4-aminobutanoate
CID 544984
But-2-yl N-trifluoroacetyl-3-methyl-4-aminobutanoate
CID 607179
tert-butyl (3S)-4-(2-fluoroethylamino)-3-methyl-4-oxobutanoate
CID 149595908
Methyl 4-(butylamino)-4-oxobutanoate
CID 15207831
Tert-butyl 4-(4-aminobutanoylamino)butanoate
CID 70677730
1,4-Dioxa-9,12-diazacyclohexadecane-5,8,13,16-tetrone
CID 12331584
Propan-2-yl 4-(methoxycarbonylamino)butanoate
CID 14940599
Propyl 4-(butylamino)-4-oxobutanoate
CID 249214
4-[(3-Butoxypropyl)amino]-4-oxobutanoic acid
CID 3451774
Propan-2-yl 4-(cyclopropylamino)-4-oxobutanoate
CID 4002093

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate?
The IUPAC name of propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate (CID 59342794) is propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate?
The canonical SMILES for propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate is CC(C)OC(=O)CCC(=O)NCCCCNC(=O)C(C)C.
What is the InChIKey of propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate?
The InChIKey is NQRBAUFPPSAXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-11(2)15(20)17-10-6-5-9-16-13(18)7-8-14(19)21-12(3)4/h11-12H,5-10H2,1-4H3,(H,16,18)(H,17,20).
What are the key properties of propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate?
propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate has a molecular weight of 300.40 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate is sourced from PubChem (CID 59342794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).