naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C28H34N2O4 — CID 149436820

IUPACnaphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCN[C@](CCCNC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C28H34N2O4/c1-27(2,3)34-26(32)30-18-10-17-28(29-4,20-21-11-6-5-7-12-21)25(31)33-24-16-15-22-13-8-9-14-23(22)19-24/h5-9,11-16,19,29H,10,17-18,20H2,1-4H3,(H,30,32)/t28-/m1/s1
InChIKeyMCGIFFXOJCCBMV-MUUNZHRXSA-N
MW462.59 g/mol
LogP5.25
Rot. Bonds9

About naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 149436820) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namenaphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID149436820
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Namenaphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCN[C@](CCCNC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C28H34N2O4/c1-27(2,3)34-26(32)30-18-10-17-28(29-4,20-21-11-6-5-7-12-21)25(31)33-24-16-15-22-13-8-9-14-23(22)19-24/h5-9,11-16,19,29H,10,17-18,20H2,1-4H3,(H,30,32)/t28-/m1/s1
InChIKeyMCGIFFXOJCCBMV-MUUNZHRXSA-N
XLogP5.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate
CID 159108597
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate
CID 91037731
3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 149436851
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
tert-butyl N-(2-naphthalen-2-yl-3-oxopropyl)carbamate
CID 87951534
tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate
CID 175169261
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 149436820) is naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CN[C@](CCCNC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is MCGIFFXOJCCBMV-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-27(2,3)34-26(32)30-18-10-17-28(29-4,20-21-11-6-5-7-12-21)25(31)33-24-16-15-22-13-8-9-14-23(22)19-24/h5-9,11-16,19,29H,10,17-18,20H2,1-4H3,(H,30,32)/t28-/m1/s1.
What are the key properties of naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 462.59 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 149436820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).