tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate

C26H38N2O5 — CID 67075669

IUPACtert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)CC(N)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O5/c1-7-31-25(32-8-2)18(3)28(17-22(27)23(29)24(30)33-26(4,5)6)16-20-14-11-13-19-12-9-10-15-21(19)20/h9-15,18,22,25H,7-8,16-17,27H2,1-6H3/t18-,22?/m0/s1
InChIKeyZCFYIMXCNCZNIH-HXBUSHRASA-N
MW458.60 g/mol
LogP3.67
Rot. Bonds12

About tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate

tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate (PubChem CID 67075669) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate
PubChem CID67075669
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Nametert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)CC(N)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O5/c1-7-31-25(32-8-2)18(3)28(17-22(27)23(29)24(30)33-26(4,5)6)16-20-14-11-13-19-12-9-10-15-21(19)20/h9-15,18,22,25H,7-8,16-17,27H2,1-6H3/t18-,22?/m0/s1
InChIKeyZCFYIMXCNCZNIH-HXBUSHRASA-N
XLogP3.67
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1,1-diethoxypropan-2-yl]-N-(naphthalen-1-ylmethyl)propanamide
CID 68853294
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
[5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid
CID 87259609
tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate
CID 138469491
tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
CID 67088249
tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
CID 67088247
2-amino-3-[methyl(naphthalen-1-ylmethyl)amino]propanoic acid
CID 115240804
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088314
2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid
CID 67617115
methyl 2-[(2-amino-3-methylpentyl)-(naphthalen-1-ylmethyl)amino]acetate;hydrochloride
CID 67571737
tert-butyl (2R)-2-hydroxy-2-naphthalen-1-ylacetate
CID 174374928
3-methyl-1-naphthalen-1-ylbutan-2-one
CID 12922161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate?
The IUPAC name of tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate (CID 67075669) is tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate.
What is the SMILES notation for tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate?
The canonical SMILES for tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate is CCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)CC(N)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate?
The InChIKey is ZCFYIMXCNCZNIH-HXBUSHRASA-N. The full InChI is InChI=1S/C26H38N2O5/c1-7-31-25(32-8-2)18(3)28(17-22(27)23(29)24(30)33-26(4,5)6)16-20-14-11-13-19-12-9-10-15-21(19)20/h9-15,18,22,25H,7-8,16-17,27H2,1-6H3/t18-,22?/m0/s1.
What are the key properties of tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate?
tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate has a molecular weight of 458.60 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate is sourced from PubChem (CID 67075669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).