tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate

C21H27N3O3 — CID 59047476

IUPACtert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC/C(N)=N\C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O3/c1-14(22)23-19(25)18(24(5)20(26)27-21(2,3)4)13-15-10-11-16-8-6-7-9-17(16)12-15/h6-12,18H,13H2,1-5H3,(H2,22,23,25)/t18-/m1/s1
InChIKeyJINVFCVHUKBGMO-GOSISDBHSA-N
MW369.47 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 59047476) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID59047476
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC/C(N)=N\C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O3/c1-14(22)23-19(25)18(24(5)20(26)27-21(2,3)4)13-15-10-11-16-8-6-7-9-17(16)12-15/h6-12,18H,13H2,1-5H3,(H2,22,23,25)/t18-/m1/s1
InChIKeyJINVFCVHUKBGMO-GOSISDBHSA-N
XLogP3.52
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
CID 54267401
tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 10626649
tert-butyl (3S)-3-amino-4-naphthalen-2-ylbutanoate
CID 166000692
tert-butyl N-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]carbamate
CID 22949427
tert-butyl N-carbamoyl-N-(2-naphthalen-2-ylethyl)carbamate
CID 142626450
2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 150245391
(2S)-3-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-2-ylpropanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58901318
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
2-amino-4,4-dimethyl-1-naphthalen-2-ylpentan-3-one
CID 118082102
tert-butyl N-methyl-N-[1-[methyl-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 20827620
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
tert-butyl N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 70068091

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate (CID 59047476) is tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate is C/C(N)=N\C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is JINVFCVHUKBGMO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14(22)23-19(25)18(24(5)20(26)27-21(2,3)4)13-15-10-11-16-8-6-7-9-17(16)12-15/h6-12,18H,13H2,1-5H3,(H2,22,23,25)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 369.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 59047476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).