methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate

C12H24N2O3 — CID 54900962

IUPACmethyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate
SMILESCCC(C)NC(=O)CCNCCCC(=O)OC
InChIInChI=1S/C12H24N2O3/c1-4-10(2)14-11(15)7-9-13-8-5-6-12(16)17-3/h10,13H,4-9H2,1-3H3,(H,14,15)
InChIKeyGANSCKVTLXIBDO-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.83
Rot. Bonds9

About methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate

methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate (PubChem CID 54900962) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate
PubChem CID54900962
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate
SMILESCCC(C)NC(=O)CCNCCCC(=O)OC
InChIInChI=1S/C12H24N2O3/c1-4-10(2)14-11(15)7-9-13-8-5-6-12(16)17-3/h10,13H,4-9H2,1-3H3,(H,14,15)
InChIKeyGANSCKVTLXIBDO-UHFFFAOYSA-N
XLogP0.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.83
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

N-butan-2-yl-3-[3-(2-methoxyethoxy)propylamino]propanamide
CID 103409413
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
N-butan-2-yl-3-(2-ethylsulfonylethylamino)propanamide
CID 54901013
3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide
CID 77028307
methyl N-[3-(butan-2-ylamino)-3-oxopropyl]carbamate
CID 115590026
methyl 4-(ethylamino)butanoate;dihydrochloride
CID 174870876
4-[(4-methoxy-4-oxobutyl)amino]butanoic acid
CID 139888388
methyl 4-(3-hydroxypropylamino)butanoate
CID 43392879
N-butan-2-yl-3-(2,3-dihydroxypropylamino)propanamide
CID 76892935
N-butan-2-yl-3-(3-methylbut-2-enylamino)propanamide
CID 103817602
methyl 4-(decylamino)butanoate;hydrochloride
CID 71755516
N-butan-2-yl-3-(3-imidazol-1-ylpropylamino)propanamide
CID 54961391

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate?
The IUPAC name of methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate (CID 54900962) is methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate?
The canonical SMILES for methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate is CCC(C)NC(=O)CCNCCCC(=O)OC.
What is the InChIKey of methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate?
The InChIKey is GANSCKVTLXIBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-10(2)14-11(15)7-9-13-8-5-6-12(16)17-3/h10,13H,4-9H2,1-3H3,(H,14,15).
What are the key properties of methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate?
methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate has a molecular weight of 244.33 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate is sourced from PubChem (CID 54900962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).