methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate

C20H25NO4 — CID 164673944

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate
SMILESCOC(=O)C(CCc1cccc2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H25NO4/c1-20(2,3)25-19(23)21-17(18(22)24-4)13-12-15-10-7-9-14-8-5-6-11-16(14)15/h5-11,17H,12-13H2,1-4H3,(H,21,23)
InChIKeyJIKQDTRBPXQGRS-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.84
Rot. Bonds5

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate (PubChem CID 164673944) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate
PubChem CID164673944
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate
SMILESCOC(=O)C(CCc1cccc2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H25NO4/c1-20(2,3)25-19(23)21-17(18(22)24-4)13-12-15-10-7-9-14-8-5-6-11-16(14)15/h5-11,17H,12-13H2,1-4H3,(H,21,23)
InChIKeyJIKQDTRBPXQGRS-UHFFFAOYSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(naphthalen-1-yl)ethyl]carbamate
CID 11710096
(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
N-alpha-t-Butyloxycarbonyl-L-biphenylalanine (Boc-L-Bip-OH)
CID 2761796
Boc-L-phenylalanine methyl ester
CID 9882138
2-(7-Hydroxycarbamoyl-heptanoylamino)-3-naphthalen-1-yl-propionic acid methyl ester
CID 10476108
2-(7-Hydroxycarbamoyl-heptanoylamino)-3-naphthalen-2-yl-propionic acid methyl ester
CID 11014865
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628234
methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoate
CID 44452468
2-[(2-Naphthalen-2-ylacetyl)amino]octanoic acid
CID 44601510
N-Acetyl-3-naphth-2-yl-L-alanine
CID 723249
Boc-D-3,3-Diphenylalanine
CID 7019136
Boc-3-(2-naphthyl)-L-alanine
CID 7020908

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate (CID 164673944) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate is COC(=O)C(CCc1cccc2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate?
The InChIKey is JIKQDTRBPXQGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-20(2,3)25-19(23)21-17(18(22)24-4)13-12-15-10-7-9-14-8-5-6-11-16(14)15/h5-11,17H,12-13H2,1-4H3,(H,21,23).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate has a molecular weight of 343.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-1-ylbutanoate is sourced from PubChem (CID 164673944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).