4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate

C22H30N2O4 — CID 142686008

IUPAC4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate
SMILESCOC(=O)C(N)(CC(=O)OC(C)(C)C)NCCCc1ccc2ccccc2c1
InChIInChI=1S/C22H30N2O4/c1-21(2,3)28-19(25)15-22(23,20(26)27-4)24-13-7-8-16-11-12-17-9-5-6-10-18(17)14-16/h5-6,9-12,14,24H,7-8,13,15,23H2,1-4H3
InChIKeyYHUYNFXQDOEKBJ-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.92
Rot. Bonds8

About 4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate

4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate (PubChem CID 142686008) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate
PubChem CID142686008
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate
SMILESCOC(=O)C(N)(CC(=O)OC(C)(C)C)NCCCc1ccc2ccccc2c1
InChIInChI=1S/C22H30N2O4/c1-21(2,3)28-19(25)15-22(23,20(26)27-4)24-13-7-8-16-11-12-17-9-5-6-10-18(17)14-16/h5-6,9-12,14,24H,7-8,13,15,23H2,1-4H3
InChIKeyYHUYNFXQDOEKBJ-UHFFFAOYSA-N
XLogP2.92
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
CID 141000789
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate
CID 140983223
2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-2-ylbutanoic acid
CID 70339310
tert-butyl 5-naphthalen-2-yl-4-oxopentanoate
CID 58498117
methyl (2R)-2-amino-3-methyl-2-(naphthalen-2-ylmethyl)butanoate
CID 134918284
tert-butyl (3S)-3-amino-4-naphthalen-2-ylbutanoate
CID 166000692
methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
CID 54267401
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
tert-butyl N-carbamoyl-N-(2-naphthalen-2-ylethyl)carbamate
CID 142626450
methyl (2R)-2-amino-2-naphthalen-2-ylpropanoate
CID 90757177
ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate
CID 54174226
methyl (2R)-2-amino-4,4-dimethoxy-2-(naphthalen-2-ylmethyl)butanoate
CID 102217783

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate (CID 142686008) is 4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate is COC(=O)C(N)(CC(=O)OC(C)(C)C)NCCCc1ccc2ccccc2c1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate?
The InChIKey is YHUYNFXQDOEKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-21(2,3)28-19(25)15-22(23,20(26)27-4)24-13-7-8-16-11-12-17-9-5-6-10-18(17)14-16/h5-6,9-12,14,24H,7-8,13,15,23H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate?
4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate has a molecular weight of 386.49 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2-amino-2-(3-naphthalen-2-ylpropylamino)butanedioate is sourced from PubChem (CID 142686008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).