tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate

C23H31NO3 — CID 141000789

IUPACtert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NCCCCCc1ccc2ccccc2c1
InChIInChI=1S/C23H31NO3/c1-23(2,3)27-22(26)15-14-21(25)24-16-8-4-5-9-18-12-13-19-10-6-7-11-20(19)17-18/h6-7,10-13,17H,4-5,8-9,14-16H2,1-3H3,(H,24,25)
InChIKeyVJTFOJWIUIMLQG-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.79
Rot. Bonds9

About tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate

tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate (PubChem CID 141000789) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
PubChem CID141000789
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Nametert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NCCCCCc1ccc2ccccc2c1
InChIInChI=1S/C23H31NO3/c1-23(2,3)27-22(26)15-14-21(25)24-16-8-4-5-9-18-12-13-19-10-6-7-11-20(19)17-18/h6-7,10-13,17H,4-5,8-9,14-16H2,1-3H3,(H,24,25)
InChIKeyVJTFOJWIUIMLQG-UHFFFAOYSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
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CID 106706933
tert-butyl 5-naphthalen-2-yl-4-oxopentanoate
CID 58498117
2-methoxy-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 141000785
4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate
CID 142686008
tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 139381177
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
7-amino-N-(2-naphthalen-2-ylethyl)heptanamide;hydrochloride
CID 119732863
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588243
tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate
CID 102371145
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
10-naphthalen-2-yldecanoic acid
CID 21478009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate (CID 141000789) is tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)NCCCCCc1ccc2ccccc2c1.
What is the InChIKey of tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate?
The InChIKey is VJTFOJWIUIMLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-23(2,3)27-22(26)15-14-21(25)24-16-8-4-5-9-18-12-13-19-10-6-7-11-20(19)17-18/h6-7,10-13,17H,4-5,8-9,14-16H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate?
tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate has a molecular weight of 369.51 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate is sourced from PubChem (CID 141000789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).