tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate

C25H36N2O4 — CID 118612061

IUPACtert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate
SMILESCOc1ccc2cc([C@H](C)C(=O)NCCCCCCNC(=O)OC(C)(C)C)ccc2c1
InChIInChI=1S/C25H36N2O4/c1-18(19-10-11-21-17-22(30-5)13-12-20(21)16-19)23(28)26-14-8-6-7-9-15-27-24(29)31-25(2,3)4/h10-13,16-18H,6-9,14-15H2,1-5H3,(H,26,28)(H,27,29)/t18-/m0/s1
InChIKeyVXWCXIZJIWCDRW-SFHVURJKSA-N
MW428.57 g/mol
LogP5.15
Rot. Bonds10

About tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate

tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate (PubChem CID 118612061) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate
PubChem CID118612061
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Nametert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate
SMILESCOc1ccc2cc([C@H](C)C(=O)NCCCCCCNC(=O)OC(C)(C)C)ccc2c1
InChIInChI=1S/C25H36N2O4/c1-18(19-10-11-21-17-22(30-5)13-12-20(21)16-19)23(28)26-14-8-6-7-9-15-27-24(29)31-25(2,3)4/h10-13,16-18H,6-9,14-15H2,1-5H3,(H,26,28)(H,27,29)/t18-/m0/s1
InChIKeyVXWCXIZJIWCDRW-SFHVURJKSA-N
XLogP5.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-methoxyethyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 9207324
(2S)-N-(2-hydroxypropyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 110901591
tert-butyl N-[5-[bis(4-methoxyphenyl)methoxy]pentyl]carbamate
CID 44598010
N-[2-(ethylamino)ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 119505947
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(2-methylbutan-2-yl)propanamide
CID 54790218
(2S)-N-hydroxy-2-(6-methoxynaphthalen-2-yl)propanamide
CID 92850098
N-[2-(4-ethoxyphenoxy)ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 42917740
(2R)-2-(6-methoxynaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 95247391
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 9427304
[2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate
CID 18682703
disodium;(2S)-N-ethyl-2-(6-methoxynaphthalen-2-yl)propanamide;hydrogen phosphate
CID 70291925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate (CID 118612061) is tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate is COc1ccc2cc([C@H](C)C(=O)NCCCCCCNC(=O)OC(C)(C)C)ccc2c1.
What is the InChIKey of tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate?
The InChIKey is VXWCXIZJIWCDRW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-18(19-10-11-21-17-22(30-5)13-12-20(21)16-19)23(28)26-14-8-6-7-9-15-27-24(29)31-25(2,3)4/h10-13,16-18H,6-9,14-15H2,1-5H3,(H,26,28)(H,27,29)/t18-/m0/s1.
What are the key properties of tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate?
tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate has a molecular weight of 428.57 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate is sourced from PubChem (CID 118612061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).