benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate

C19H30N2O4 — CID 169156870

IUPACbenzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCNCCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(23)21-14-8-13-20-12-7-11-17(22)24-15-16-9-5-4-6-10-16/h4-6,9-10,20H,7-8,11-15H2,1-3H3,(H,21,23)
InChIKeySQKNIHLMDUPQGK-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.01
Rot. Bonds10

About benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate

benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate (PubChem CID 169156870) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
PubChem CID169156870
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Namebenzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCNCCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(23)21-14-8-13-20-12-7-11-17(22)24-15-16-9-5-4-6-10-16/h4-6,9-10,20H,7-8,11-15H2,1-3H3,(H,21,23)
InChIKeySQKNIHLMDUPQGK-UHFFFAOYSA-N
XLogP3.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
CID 167709782
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate
CID 69453945
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
CID 171814491
benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158050114
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate?
The IUPAC name of benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate (CID 169156870) is benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate.
What is the SMILES notation for benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate?
The canonical SMILES for benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate is CC(C)(C)OC(=O)NCCCNCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate?
The InChIKey is SQKNIHLMDUPQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-19(2,3)25-18(23)21-14-8-13-20-12-7-11-17(22)24-15-16-9-5-4-6-10-16/h4-6,9-10,20H,7-8,11-15H2,1-3H3,(H,21,23).
What are the key properties of benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate?
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate has a molecular weight of 350.46 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate is sourced from PubChem (CID 169156870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).