methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate

C21H27NO4 — CID 54267401

IUPACmethyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
SMILESCOC(=O)[C@@H](CCc1ccc2ccccc2c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO4/c1-21(2,3)26-20(24)22(4)18(19(23)25-5)13-11-15-10-12-16-8-6-7-9-17(16)14-15/h6-10,12,14,18H,11,13H2,1-5H3/t18-/m1/s1
InChIKeyRHSKCXVRIKDHIV-GOSISDBHSA-N
MW357.45 g/mol
LogP4.18
Rot. Bonds5

About methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate

methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate (PubChem CID 54267401) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
PubChem CID54267401
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
SMILESCOC(=O)[C@@H](CCc1ccc2ccccc2c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO4/c1-21(2,3)26-20(24)22(4)18(19(23)25-5)13-11-15-10-12-16-8-6-7-9-17(16)14-15/h6-10,12,14,18H,11,13H2,1-5H3/t18-/m1/s1
InChIKeyRHSKCXVRIKDHIV-GOSISDBHSA-N
XLogP4.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate with MolForge

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Related Compounds

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate
CID 162417631
tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate
CID 59047476
tert-butyl N-carbamoyl-N-(2-naphthalen-2-ylethyl)carbamate
CID 142626450
methyl (2S)-2-[[(2S)-4-(3-fluoro-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propanoate
CID 130293061
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
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(3-oxopentanoyl)phenyl]propanoate
CID 147619536
2-aminoethyl N-methyl-N-[(2R)-3-naphthalen-2-yl-1-(2-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]carbamate
CID 59081959
methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 124709593
(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 160621440
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
tert-butyl (3S)-3-amino-4-naphthalen-2-ylbutanoate
CID 166000692
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoate
CID 140983223

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate?
The IUPAC name of methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate (CID 54267401) is methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate.
What is the SMILES notation for methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate?
The canonical SMILES for methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate is COC(=O)[C@@H](CCc1ccc2ccccc2c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate?
The InChIKey is RHSKCXVRIKDHIV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(2,3)26-20(24)22(4)18(19(23)25-5)13-11-15-10-12-16-8-6-7-9-17(16)14-15/h6-10,12,14,18H,11,13H2,1-5H3/t18-/m1/s1.
What are the key properties of methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate?
methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate has a molecular weight of 357.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate is sourced from PubChem (CID 54267401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).